(3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid

C40H39N5O15S — CID 89335560

About (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid (PubChem CID 89335560) has the molecular formula C40H39N5O15S and a molecular weight of 861.84 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid
• PubChem CID: 89335560
• Molecular Formula: C40H39N5O15S
• Molecular Weight: 861.84 g/mol
• Exact Mass: 861.22
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid
• SMILES: Cc1cc(C(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CSCCC(=O)ON2C(=O)CCC2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
• InChI: InChI=1S/C40H39N5O15S/c1-20-14-21(2-5-24(20)37-25-6-3-22(46)15-29(25)59-30-16-23(47)4-7-26(30)37)38(56)41-11-12-42-39(57)27(17-34(51)52)44-40(58)28(18-35(53)54)43-31(48)19-61-13-10-36(55)60-45-32(49)8-9-33(45)50/h2-7,14-16,27-28,46H,8-13,17-19H2,1H3,(H,41,56)(H,42,57)(H,43,48)(H,44,58)(H,51,52)(H,53,54)/t27-,28-/m0/s1
• InChIKey: IJPHTLRGQTXTKG-NSOVKSMOSA-N
• XLogP: 1.07
• TPSA: 305.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.84
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid (CID 89335560) is (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid is Cc1cc(C(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CSCCC(=O)ON2C(=O)CCC2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.

What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid?

The InChIKey is IJPHTLRGQTXTKG-NSOVKSMOSA-N. The full InChI is InChI=1S/C40H39N5O15S/c1-20-14-21(2-5-24(20)37-25-6-3-22(46)15-29(25)59-30-16-23(47)4-7-26(30)37)38(56)41-11-12-42-39(57)27(17-34(51)52)44-40(58)28(18-35(53)54)43-31(48)19-61-13-10-36(55)60-45-32(49)8-9-33(45)50/h2-7,14-16,27-28,46H,8-13,17-19H2,1H3,(H,41,56)(H,42,57)(H,43,48)(H,44,58)(H,51,52)(H,53,54)/t27-,28-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid has a molecular weight of 861.84 g/mol, XLogP of 1.07, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-1-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89335560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).