(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C74H123N25O19S — CID 175776047

About (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175776047) has the molecular formula C74H123N25O19S and a molecular weight of 1699.02 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175776047
• Molecular Formula: C74H123N25O19S
• Molecular Weight: 1699.02 g/mol
• Exact Mass: 1697.91
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C74H123N25O19S/c1-8-40(6)59(99-69(114)52(32-42-16-10-9-11-17-42)98-64(109)47(20-15-29-85-74(81)82)92-70(115)54(36-119)89-57(102)35-86-61(106)53(33-43-34-83-37-87-43)95-60(105)44(76)21-24-55(77)100)71(116)94-48(22-25-56(78)101)66(111)97-50(30-38(2)3)67(112)91-45(18-12-13-27-75)63(108)96-51(31-39(4)5)68(113)93-49(23-26-58(103)104)65(110)90-46(19-14-28-84-73(79)80)62(107)88-41(7)72(117)118/h9-11,16-17,34,37-41,44-54,59,119H,8,12-15,18-33,35-36,75-76H2,1-7H3,(H2,77,100)(H2,78,101)(H,83,87)(H,86,106)(H,88,107)(H,89,102)(H,90,110)(H,91,112)(H,92,115)(H,93,113)(H,94,116)(H,95,105)(H,96,108)(H,97,111)(H,98,109)(H,99,114)(H,103,104)(H,117,118)(H4,79,80,84)(H4,81,82,85)/t40-,41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: RGAOSFJTCXYLOU-GAPGMVBXSA-N
• XLogP: -6.74
• TPSA: 748.60 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 23
• Rotatable Bonds: 59
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.02
LogP ≤ 5	-6.74
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175776047) is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RGAOSFJTCXYLOU-GAPGMVBXSA-N. The full InChI is InChI=1S/C74H123N25O19S/c1-8-40(6)59(99-69(114)52(32-42-16-10-9-11-17-42)98-64(109)47(20-15-29-85-74(81)82)92-70(115)54(36-119)89-57(102)35-86-61(106)53(33-43-34-83-37-87-43)95-60(105)44(76)21-24-55(77)100)71(116)94-48(22-25-56(78)101)66(111)97-50(30-38(2)3)67(112)91-45(18-12-13-27-75)63(108)96-51(31-39(4)5)68(113)93-49(23-26-58(103)104)65(110)90-46(19-14-28-84-73(79)80)62(107)88-41(7)72(117)118/h9-11,16-17,34,37-41,44-54,59,119H,8,12-15,18-33,35-36,75-76H2,1-7H3,(H2,77,100)(H2,78,101)(H,83,87)(H,86,106)(H,88,107)(H,89,102)(H,90,110)(H,91,112)(H,92,115)(H,93,113)(H,94,116)(H,95,105)(H,96,108)(H,97,111)(H,98,109)(H,99,114)(H,103,104)(H,117,118)(H4,79,80,84)(H4,81,82,85)/t40-,41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1699.02 g/mol, XLogP of -6.74, 59 rotatable bonds, 25 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175776047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).