(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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

C105H163N33O20 — CID 157245608

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 157245608) has the molecular formula C105H163N33O20 and a molecular weight of 2207.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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: 157245608
• Molecular Formula: C105H163N33O20
• Molecular Weight: 2207.67 g/mol
• Exact Mass: 2206.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)=O)C(C)C)c(=O)c3c2)CC1.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](Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C69H106N20O13.C36H57N13O7/c1-10-41(8)58(72)66(100)80-50(14-11-12-22-70)68(102)88-26-24-87(25-27-88)45-18-21-48-47(32-45)67(101)89(37-78-48)35-57(93)79-49(15-13-23-76-69(73)74)60(94)84-54(31-44-34-75-36-77-44)63(97)83-53(30-43-16-19-46(91)20-17-43)62(96)81-51(28-38(2)3)61(95)85-55(33-56(71)92)64(98)82-52(29-39(4)5)65(99)86-59(40(6)7)42(9)90;1-20(50)29(43-2)33(55)46-24(13-7-17-44-35(39)40)31(53)47-25(15-16-28(37)51)34(56)49(3)27(14-8-18-45-36(41)42)32(54)48-26(30(38)52)19-22-11-6-10-21-9-4-5-12-23(21)22/h16-21,32,34,36-41,49-55,58-59,91H,10-15,22-31,33,35,70,72H2,1-9H3,(H2,71,92)(H,75,77)(H,79,93)(H,80,100)(H,81,96)(H,82,98)(H,83,97)(H,84,94)(H,85,95)(H,86,99)(H4,73,74,76);4-6,9-12,20,24-27,29,43,50H,7-8,13-19H2,1-3H3,(H2,37,51)(H2,38,52)(H,46,55)(H,47,53)(H,48,54)(H4,39,40,44)(H4,41,42,45)/t41-,49-,50-,51-,52-,53-,54-,55-,58-,59-;20-,24+,25+,26+,27+,29+/m01/s1
• InChIKey: AVSLDFDVUCPZRP-JJNDNSKOSA-N
• XLogP: -4.90
• TPSA: 871.60 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 30
• Rotatable Bonds: 65
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.67
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	30

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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 157245608) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)=O)C(C)C)c(=O)c3c2)CC1.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](Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 AVSLDFDVUCPZRP-JJNDNSKOSA-N. The full InChI is InChI=1S/C69H106N20O13.C36H57N13O7/c1-10-41(8)58(72)66(100)80-50(14-11-12-22-70)68(102)88-26-24-87(25-27-88)45-18-21-48-47(32-45)67(101)89(37-78-48)35-57(93)79-49(15-13-23-76-69(73)74)60(94)84-54(31-44-34-75-36-77-44)63(97)83-53(30-43-16-19-46(91)20-17-43)62(96)81-51(28-38(2)3)61(95)85-55(33-56(71)92)64(98)82-52(29-39(4)5)65(99)86-59(40(6)7)42(9)90;1-20(50)29(43-2)33(55)46-24(13-7-17-44-35(39)40)31(53)47-25(15-16-28(37)51)34(56)49(3)27(14-8-18-45-36(41)42)32(54)48-26(30(38)52)19-22-11-6-10-21-9-4-5-12-23(21)22/h16-21,32,34,36-41,49-55,58-59,91H,10-15,22-31,33,35,70,72H2,1-9H3,(H2,71,92)(H,75,77)(H,79,93)(H,80,100)(H,81,96)(H,82,98)(H,83,97)(H,84,94)(H,85,95)(H,86,99)(H4,73,74,76);4-6,9-12,20,24-27,29,43,50H,7-8,13-19H2,1-3H3,(H2,37,51)(H2,38,52)(H,46,55)(H,47,53)(H,48,54)(H4,39,40,44)(H4,41,42,45)/t41-,49-,50-,51-,52-,53-,54-,55-,58-,59-;20-,24+,25+,26+,27+,29+/m01/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 2207.67 g/mol, XLogP of -4.90, 65 rotatable bonds, 26 hydrogen bond donors, and 30 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)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-4-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-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 157245608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).