(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid

C42H69N13O11S3 — CID 88864622

About (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid (PubChem CID 88864622) has the molecular formula C42H69N13O11S3 and a molecular weight of 1028.29 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid
• PubChem CID: 88864622
• Molecular Formula: C42H69N13O11S3
• Molecular Weight: 1028.29 g/mol
• Exact Mass: 1027.44
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid
• SMILES: CCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CSC
• InChI: InChI=1S/C42H69N13O11S3/c1-4-16-46-35(60)24(2)49-38(63)28(18-25-11-6-5-7-12-25)53-41(66)31(22-68)55-39(64)29(19-34(58)59)51-32(56)20-48-36(61)26(14-10-17-47-42(44)45)52-40(65)30(21-67)54-37(62)27(13-8-9-15-43)50-33(57)23-69-3/h5-7,11-12,24,26-31,67-68H,4,8-10,13-23,43H2,1-3H3,(H,46,60)(H,48,61)(H,49,63)(H,50,57)(H,51,56)(H,52,65)(H,53,66)(H,54,62)(H,55,64)(H,58,59)(H4,44,45,47)/t24-,26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: WOQGMEKOTUQIPE-AJJIMLHCSA-N
• XLogP: -3.84
• TPSA: 389.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.29
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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 (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid (CID 88864622) is (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid is CCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CSC.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid?

The InChIKey is WOQGMEKOTUQIPE-AJJIMLHCSA-N. The full InChI is InChI=1S/C42H69N13O11S3/c1-4-16-46-35(60)24(2)49-38(63)28(18-25-11-6-5-7-12-25)53-41(66)31(22-68)55-39(64)29(19-34(58)59)51-32(56)20-48-36(61)26(14-10-17-47-42(44)45)52-40(65)30(21-67)54-37(62)27(13-8-9-15-43)50-33(57)23-69-3/h5-7,11-12,24,26-31,67-68H,4,8-10,13-23,43H2,1-3H3,(H,46,60)(H,48,61)(H,49,63)(H,50,57)(H,51,56)(H,52,65)(H,53,66)(H,54,62)(H,55,64)(H,58,59)(H4,44,45,47)/t24-,26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid has a molecular weight of 1028.29 g/mol, XLogP of -3.84, 34 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 88864622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).