(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide

C47H71N13O19S — CID 24856798

About (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide

(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide (PubChem CID 24856798) has the molecular formula C47H71N13O19S and a molecular weight of 1154.22 g/mol. Its IUPAC name is (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide
• PubChem CID: 24856798
• Molecular Formula: C47H71N13O19S
• Molecular Weight: 1154.22 g/mol
• Exact Mass: 1153.47
• IUPAC Name: (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide
• SMILES: CC(C)(C)SC[C@H](NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C47H71N13O19S/c1-47(2,3)80-24-31(46(79)58-30(23-64)45(78)57-28(21-62)43(76)54-25(6-4-5-14-48)40(73)32(65)12-16-59-36(69)7-8-37(59)70)53-35(68)19-51-41(74)26(18-49)55-44(77)29(22-63)56-42(75)27(20-61)52-34(67)11-15-50-33(66)13-17-60-38(71)9-10-39(60)72/h7-10,25-31,61-64H,4-6,11-24,48-49H2,1-3H3,(H,50,66)(H,51,74)(H,52,67)(H,53,68)(H,54,76)(H,55,77)(H,56,75)(H,57,78)(H,58,79)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: QESYWHJLQLHSIN-XIJWKTHWSA-N
• XLogP: -9.64
• TPSA: 503.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.22
LogP ≤ 5	-9.64
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide?

The IUPAC name of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide (CID 24856798) is (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide.

What is the SMILES notation for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide?

The canonical SMILES for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide is CC(C)(C)SC[C@H](NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide?

The InChIKey is QESYWHJLQLHSIN-XIJWKTHWSA-N. The full InChI is InChI=1S/C47H71N13O19S/c1-47(2,3)80-24-31(46(79)58-30(23-64)45(78)57-28(21-62)43(76)54-25(6-4-5-14-48)40(73)32(65)12-16-59-36(69)7-8-37(59)70)53-35(68)19-51-41(74)26(18-49)55-44(77)29(22-63)56-42(75)27(20-61)52-34(67)11-15-50-33(66)13-17-60-38(71)9-10-39(60)72/h7-10,25-31,61-64H,4-6,11-24,48-49H2,1-3H3,(H,50,66)(H,51,74)(H,52,67)(H,53,68)(H,54,76)(H,55,77)(H,56,75)(H,57,78)(H,58,79)/t25-,26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide?

(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide has a molecular weight of 1154.22 g/mol, XLogP of -9.64, 37 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-tert-butylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanamide is sourced from PubChem (CID 24856798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).