(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C76H129N25O14 — CID 25091644

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 25091644) has the molecular formula C76H129N25O14 and a molecular weight of 1617.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25091644
• Molecular Formula: C76H129N25O14
• Molecular Weight: 1617.03 g/mol
• Exact Mass: 1616.02
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C76H129N25O14/c1-8-46(6)62(72(114)97-54(26-18-36-89-76(84)85)73(115)101-37-19-27-59(101)71(113)96-51(23-13-15-33-78)66(108)98-56(38-44(2)3)68(110)93-50(63(79)105)22-12-14-32-77)100-67(109)53(25-17-35-88-75(82)83)94-65(107)52(24-16-34-87-74(80)81)95-69(111)57(39-45(4)5)99-70(112)58(41-47-20-10-9-11-21-47)92-61(104)43-90-60(103)42-91-64(106)55(86-7)40-48-28-30-49(102)31-29-48/h9-11,20-21,28-31,44-46,50-59,62,86,102H,8,12-19,22-27,32-43,77-78H2,1-7H3,(H2,79,105)(H,90,103)(H,91,106)(H,92,104)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,108)(H,99,112)(H,100,109)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
• InChIKey: VYBIQXJEHLHLER-RKIKMYMVSA-N
• XLogP: -4.61
• TPSA: 661.00 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 20
• Rotatable Bonds: 55
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.03
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	20

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)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 25091644) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VYBIQXJEHLHLER-RKIKMYMVSA-N. The full InChI is InChI=1S/C76H129N25O14/c1-8-46(6)62(72(114)97-54(26-18-36-89-76(84)85)73(115)101-37-19-27-59(101)71(113)96-51(23-13-15-33-78)66(108)98-56(38-44(2)3)68(110)93-50(63(79)105)22-12-14-32-77)100-67(109)53(25-17-35-88-75(82)83)94-65(107)52(24-16-34-87-74(80)81)95-69(111)57(39-45(4)5)99-70(112)58(41-47-20-10-9-11-21-47)92-61(104)43-90-60(103)42-91-64(106)55(86-7)40-48-28-30-49(102)31-29-48/h9-11,20-21,28-31,44-46,50-59,62,86,102H,8,12-19,22-27,32-43,77-78H2,1-7H3,(H2,79,105)(H,90,103)(H,91,106)(H,92,104)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,108)(H,99,112)(H,100,109)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1617.03 g/mol, XLogP of -4.61, 55 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25091644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).