(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

C102H160N32O22 — CID 162002117

About (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (PubChem CID 162002117) has the molecular formula C102H160N32O22 and a molecular weight of 2186.60 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 162002117
• Molecular Formula: C102H160N32O22
• Molecular Weight: 2186.60 g/mol
• Exact Mass: 2185.24
• IUPAC Name: (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C.CCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C52H89N17O13.C50H71N15O9/c1-25(2)21-28(7)43(75)66-37(24-39(54)73)47(79)67-36(22-26(3)4)48(80)68-40(27(5)6)49(81)69-41(29(8)70)50(82)64-33(12-10-20-61-52(58)59)44(76)63-34(17-18-38(53)72)46(78)62-32(11-9-19-60-51(56)57)45(77)65-35(42(55)74)23-30-13-15-31(71)16-14-30;1-6-8-10-39(60-47(72)43(30(3)7-2)58-31(4)66)49(74)64-21-19-63(20-22-64)34-14-17-37-36(25-34)48(73)65(29-57-37)27-42(68)59-38(11-9-18-55-50(51)52)45(70)62-41(24-33-26-54-28-56-33)46(71)61-40(44(69)53-5)23-32-12-15-35(67)16-13-32/h13-16,25-29,32-37,40-41,70-71H,9-12,17-24H2,1-8H3,(H2,53,72)(H2,54,73)(H2,55,74)(H,62,78)(H,63,76)(H,64,82)(H,65,77)(H,66,75)(H,67,79)(H,68,80)(H,69,81)(H4,56,57,60)(H4,58,59,61);12-17,25-26,28-30,38-41,43,67H,6-11,18-24,27H2,1-5H3,(H,53,69)(H,54,56)(H,58,66)(H,59,68)(H,60,72)(H,61,71)(H,62,70)(H4,51,52,55)/t28-,29+,32-,33-,34-,35-,36-,37-,40-,41-;30-,38-,39-,40-,41-,43-/m00/s1
• InChIKey: YSIUVHBJEBUXRG-FYMUYZFXSA-N
• XLogP: -5.25
• TPSA: 877.68 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 29
• Rotatable Bonds: 64
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.60
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	29

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,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (CID 162002117) is (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C.CCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The InChIKey is YSIUVHBJEBUXRG-FYMUYZFXSA-N. The full InChI is InChI=1S/C52H89N17O13.C50H71N15O9/c1-25(2)21-28(7)43(75)66-37(24-39(54)73)47(79)67-36(22-26(3)4)48(80)68-40(27(5)6)49(81)69-41(29(8)70)50(82)64-33(12-10-20-61-52(58)59)44(76)63-34(17-18-38(53)72)46(78)62-32(11-9-19-60-51(56)57)45(77)65-35(42(55)74)23-30-13-15-31(71)16-14-30;1-6-8-10-39(60-47(72)43(30(3)7-2)58-31(4)66)49(74)64-21-19-63(20-22-64)34-14-17-37-36(25-34)48(73)65(29-57-37)27-42(68)59-38(11-9-18-55-50(51)52)45(70)62-41(24-33-26-54-28-56-33)46(71)61-40(44(69)53-5)23-32-12-15-35(67)16-13-32/h13-16,25-29,32-37,40-41,70-71H,9-12,17-24H2,1-8H3,(H2,53,72)(H2,54,73)(H2,55,74)(H,62,78)(H,63,76)(H,64,82)(H,65,77)(H,66,75)(H,67,79)(H,68,80)(H,69,81)(H4,56,57,60)(H4,58,59,61);12-17,25-26,28-30,38-41,43,67H,6-11,18-24,27H2,1-5H3,(H,53,69)(H,54,56)(H,58,66)(H,59,68)(H,60,72)(H,61,71)(H,62,70)(H4,51,52,55)/t28-,29+,32-,33-,34-,35-,36-,37-,40-,41-;30-,38-,39-,40-,41-,43-/m00/s1.

What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide has a molecular weight of 2186.60 g/mol, XLogP of -5.25, 64 rotatable bonds, 27 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 162002117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).