(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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C42H69N13O12S3 — CID 89488777

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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 89488777) has the molecular formula C42H69N13O12S3 and a molecular weight of 1044.29 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 89488777
• Molecular Formula: C42H69N13O12S3
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.44
• 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COCCNC(=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/C42H69N13O12S3/c1-24(35(60)46-16-17-67-2)49-38(63)28(18-25-10-5-4-6-11-25)53-41(66)31(22-69)55-39(64)29(19-34(58)59)51-32(56)20-48-36(61)26(13-9-15-47-42(44)45)52-40(65)30(21-68)54-37(62)27(12-7-8-14-43)50-33(57)23-70-3/h4-6,10-11,24,26-31,68-69H,7-9,12-23,43H2,1-3H3,(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: KASKSCISKZMOEF-AJJIMLHCSA-N
• XLogP: -4.60
• TPSA: 398.85 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 89488777) 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is COCCNC(=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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KASKSCISKZMOEF-AJJIMLHCSA-N. The full InChI is InChI=1S/C42H69N13O12S3/c1-24(35(60)46-16-17-67-2)49-38(63)28(18-25-10-5-4-6-11-25)53-41(66)31(22-69)55-39(64)29(19-34(58)59)51-32(56)20-48-36(61)26(13-9-15-47-42(44)45)52-40(65)30(21-68)54-37(62)27(12-7-8-14-43)50-33(57)23-70-3/h4-6,10-11,24,26-31,68-69H,7-9,12-23,43H2,1-3H3,(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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1044.29 g/mol, XLogP of -4.60, 35 rotatable bonds, 15 hydrogen bond donors, and 16 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-[[(2R)-1-[[(2S)-1-[[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89488777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).