(2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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

C77H98Cl2N10O23S — CID 118254387

About (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 118254387) has the molecular formula C77H98Cl2N10O23S and a molecular weight of 1634.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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: 118254387
• Molecular Formula: C77H98Cl2N10O23S
• Molecular Weight: 1634.65 g/mol
• Exact Mass: 1632.59
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)CCOCCOCCOCCOCCOCCOCCN)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/C77H98Cl2N10O23S/c1-45(2)64(85-61(90)21-26-103-28-30-105-32-34-107-36-37-108-35-33-106-31-29-104-27-22-80)70(95)84-54(14-9-23-82-75(81)100)69(94)83-49-17-15-46(16-18-49)44-109-76(101)86(3)24-25-87(4)77(102)111-58-39-56-63(53-13-8-6-11-51(53)58)48(41-79)43-89(56)72(97)60-20-19-59(113-60)71(96)88-42-47(40-78)62-52-12-7-5-10-50(52)57(38-55(62)88)110-74-67(93)65(91)66(92)68(112-74)73(98)99/h5-8,10-13,15-20,38-39,45,47-48,54,64-68,74,91-93H,9,14,21-37,40-44,80H2,1-4H3,(H,83,94)(H,84,95)(H,85,90)(H,98,99)(H3,81,82,100)/t47-,48-,54+,64+,65+,66+,67-,68+,74-/m1/s1
• InChIKey: SVMYTLWEHFYMNX-VQHGNCRXSA-N
• XLogP: 5.45
• TPSA: 439.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 118254387) is (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)CCOCCOCCOCCOCCOCCOCCN)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 SVMYTLWEHFYMNX-VQHGNCRXSA-N. The full InChI is InChI=1S/C77H98Cl2N10O23S/c1-45(2)64(85-61(90)21-26-103-28-30-105-32-34-107-36-37-108-35-33-106-31-29-104-27-22-80)70(95)84-54(14-9-23-82-75(81)100)69(94)83-49-17-15-46(16-18-49)44-109-76(101)86(3)24-25-87(4)77(102)111-58-39-56-63(53-13-8-6-11-51(53)58)48(41-79)43-89(56)72(97)60-20-19-59(113-60)71(96)88-42-47(40-78)62-52-12-7-5-10-50(52)57(38-55(62)88)110-74-67(93)65(91)66(92)68(112-74)73(98)99/h5-8,10-13,15-20,38-39,45,47-48,54,64-68,74,91-93H,9,14,21-37,40-44,80H2,1-4H3,(H,83,94)(H,84,95)(H,85,90)(H,98,99)(H3,81,82,100)/t47-,48-,54+,64+,65+,66+,67-,68+,74-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 1634.65 g/mol, XLogP of 5.45, 43 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 118254387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).