(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

C120H184N34O23 — CID 159767486

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (PubChem CID 159767486) has the molecular formula C120H184N34O23 and a molecular weight of 2471.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• PubChem CID: 159767486
• Molecular Formula: C120H184N34O23
• Molecular Weight: 2471.01 g/mol
• Exact Mass: 2469.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• SMILES: CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O.[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCCCCCCCCCC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)=O)C(C)C
• InChI: InChI=1S/C88H129N21O15.C32H55N13O8/c1-10-12-13-14-15-16-17-18-19-29-75(114)93-36-23-22-27-68(100-85(122)78(55(7)11-2)98-57(9)111)87(124)108-40-38-107(39-41-108)61-32-35-66-64(46-61)86(123)109(52-97-66)50-76(115)99-67(28-24-37-94-88(90)91)79(116)104-72(45-60-49-92-51-96-60)82(119)102-70(43-58-30-33-62(112)34-31-58)81(118)101-69(42-53(3)4)80(117)105-73(47-74(89)113)83(120)103-71(84(121)106-77(54(5)6)56(8)110)44-59-48-95-65-26-21-20-25-63(59)65;1-17(46)25(39-2)29(52)42-20(6-4-14-40-31(35)36)27(50)43-21(12-13-24(33)48)30(53)45(3)23(7-5-15-41-32(37)38)28(51)44-22(26(34)49)16-18-8-10-19(47)11-9-18/h20-21,25-26,30-35,46,48-49,51-55,67-73,77-78,95,112H,10-19,22-24,27-29,36-45,47,50H2,1-9H3,(H2,89,113)(H,92,96)(H,93,114)(H,98,111)(H,99,115)(H,100,122)(H,101,118)(H,102,119)(H,103,120)(H,104,116)(H,105,117)(H,106,121)(H4,90,91,94);8-11,17,20-23,25,39,46-47H,4-7,12-16H2,1-3H3,(H2,33,48)(H2,34,49)(H,42,52)(H,43,50)(H,44,51)(H4,35,36,40)(H4,37,38,41)/t55-,67-,68-,69-,70-,71-,72-,73-,77-,78-;17-,20+,21+,22+,23+,25+/m01/s1
• InChIKey: NFROAFHVKHIKEO-RKEKKOGPSA-N
• XLogP: -1.21
• TPSA: 911.28 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 77
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2471.01
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (CID 159767486) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O.[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCCCCCCCCCC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The InChIKey is NFROAFHVKHIKEO-RKEKKOGPSA-N. The full InChI is InChI=1S/C88H129N21O15.C32H55N13O8/c1-10-12-13-14-15-16-17-18-19-29-75(114)93-36-23-22-27-68(100-85(122)78(55(7)11-2)98-57(9)111)87(124)108-40-38-107(39-41-108)61-32-35-66-64(46-61)86(123)109(52-97-66)50-76(115)99-67(28-24-37-94-88(90)91)79(116)104-72(45-60-49-92-51-96-60)82(119)102-70(43-58-30-33-62(112)34-31-58)81(118)101-69(42-53(3)4)80(117)105-73(47-74(89)113)83(120)103-71(84(121)106-77(54(5)6)56(8)110)44-59-48-95-65-26-21-20-25-63(59)65;1-17(46)25(39-2)29(52)42-20(6-4-14-40-31(35)36)27(50)43-21(12-13-24(33)48)30(53)45(3)23(7-5-15-41-32(37)38)28(51)44-22(26(34)49)16-18-8-10-19(47)11-9-18/h20-21,25-26,30-35,46,48-49,51-55,67-73,77-78,95,112H,10-19,22-24,27-29,36-45,47,50H2,1-9H3,(H2,89,113)(H,92,96)(H,93,114)(H,98,111)(H,99,115)(H,100,122)(H,101,118)(H,102,119)(H,103,120)(H,104,116)(H,105,117)(H,106,121)(H4,90,91,94);8-11,17,20-23,25,39,46-47H,4-7,12-16H2,1-3H3,(H2,33,48)(H2,34,49)(H,42,52)(H,43,50)(H,44,51)(H4,35,36,40)(H4,37,38,41)/t55-,67-,68-,69-,70-,71-,72-,73-,77-,78-;17-,20+,21+,22+,23+,25+/m01/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide has a molecular weight of 2471.01 g/mol, XLogP of -1.21, 77 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 159767486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).