(2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C81H98Cl2N10O25S — CID 118254353

About (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118254353) has the molecular formula C81H98Cl2N10O25S and a molecular weight of 1714.69 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 118254353
• Molecular Formula: C81H98Cl2N10O25S
• Molecular Weight: 1714.69 g/mol
• Exact Mass: 1712.58
• IUPAC Name: (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c3ccccc43)s2)cc1
• InChI: InChI=1S/C81H98Cl2N10O25S/c1-47(2)68(88-63(94)23-28-109-30-32-111-34-36-113-38-39-114-37-35-112-33-31-110-29-27-91-64(95)21-22-65(91)96)74(101)87-56(14-9-24-85-79(84)106)73(100)86-51-17-15-48(16-18-51)46-115-80(107)89(3)25-26-90(4)81(108)117-60-41-58-67(55-13-8-6-11-53(55)60)50(43-83)45-93(58)76(103)62-20-19-61(119-62)75(102)92-44-49(42-82)66-54-12-7-5-10-52(54)59(40-57(66)92)116-78-71(99)69(97)70(98)72(118-78)77(104)105/h5-8,10-13,15-22,40-41,47,49-50,56,68-72,78,97-99H,9,14,23-39,42-46H2,1-4H3,(H,86,100)(H,87,101)(H,88,94)(H,104,105)(H3,84,85,106)/t49-,50-,56+,68+,69+,70+,71+,72+,78-/m1/s1
• InChIKey: ZFGROUWPMLIZBG-HFUWIGQPSA-N
• XLogP: 5.42
• TPSA: 451.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1714.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118254353) is (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c3ccccc43)s2)cc1.

What is the InChIKey of (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZFGROUWPMLIZBG-HFUWIGQPSA-N. The full InChI is InChI=1S/C81H98Cl2N10O25S/c1-47(2)68(88-63(94)23-28-109-30-32-111-34-36-113-38-39-114-37-35-112-33-31-110-29-27-91-64(95)21-22-65(91)96)74(101)87-56(14-9-24-85-79(84)106)73(100)86-51-17-15-48(16-18-51)46-115-80(107)89(3)25-26-90(4)81(108)117-60-41-58-67(55-13-8-6-11-53(55)60)50(43-83)45-93(58)76(103)62-20-19-61(119-62)75(102)92-44-49(42-82)66-54-12-7-5-10-52(54)59(40-57(66)92)116-78-71(99)69(97)70(98)72(118-78)77(104)105/h5-8,10-13,15-22,40-41,47,49-50,56,68-72,78,97-99H,9,14,23-39,42-46H2,1-4H3,(H,86,100)(H,87,101)(H,88,94)(H,104,105)(H3,84,85,106)/t49-,50-,56+,68+,69+,70+,71+,72+,78-/m1/s1.

What are the key properties of (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1714.69 g/mol, XLogP of 5.42, 44 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118254353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).