(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid

C110H130F2IN23O35S3 — CID 176769024

About (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 176769024) has the molecular formula C110H130F2IN23O35S3 and a molecular weight of 2595.48 g/mol. Its IUPAC name is (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 176769024
• Molecular Formula: C110H130F2IN23O35S3
• Molecular Weight: 2595.48 g/mol
• Exact Mass: 2593.73
• IUPAC Name: (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCOC=O)NC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N)c(S(=O)(=O)O)c3Oc3c2ccc(N)c3S(=O)(=O)O)C1=O)C(=O)O)N(C)C
• InChI: InChI=1S/C110H130F2IN23O35S3/c1-134(2)108(118)122-42-15-23-74(125-85(141)36-35-84(140)124-72-22-14-19-64-65(37-43-119-90(64)72)96(148)123-53-88(144)136-56-109(111,112)51-63(136)52-115)98(150)129-77(46-60-16-5-3-6-17-60)97(149)121-41-11-8-21-73(127-86(142)48-79(105(157)158)131-101(153)76(38-45-168-57-137)126-83(139)24-13-18-59-25-28-62(113)29-26-59)99(151)132-80(54-169-58-138)103(155)128-75(20-7-9-39-114)100(152)130-78(49-89(145)146)102(154)133-81(106(159)160)55-172-82-50-87(143)135(104(82)156)44-12-4-10-40-120-95(147)61-27-30-67-66(47-61)107(161)171-110(67)68-31-33-70(116)93(173(162,163)164)91(68)170-92-69(110)32-34-71(117)94(92)174(165,166)167/h3,5-6,14,16-17,19,22,25-34,37,43,47,57-58,63,73-82H,4,7-13,15,18,20-21,23-24,35-36,38-42,44-46,48-51,53-56,114,116-117H2,1-2H3,(H2,118,122)(H,120,147)(H,121,149)(H,123,148)(H,124,140)(H,125,141)(H,126,139)(H,127,142)(H,128,155)(H,129,150)(H,130,152)(H,131,153)(H,132,151)(H,133,154)(H,145,146)(H,157,158)(H,159,160)(H,162,163,164)(H,165,166,167)/t63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82?/m0/s1
• InChIKey: NSJPCYUKZNQIEQ-RDZBNRPFSA-N
• XLogP: 0.42
• TPSA: 898.62 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 37
• Rotatable Bonds: 67
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2595.48
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid (CID 176769024) is (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid is [H]/N=C(/NCCC[C@H](NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCOC=O)NC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N)c(S(=O)(=O)O)c3Oc3c2ccc(N)c3S(=O)(=O)O)C1=O)C(=O)O)N(C)C.

What is the InChIKey of (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NSJPCYUKZNQIEQ-RDZBNRPFSA-N. The full InChI is InChI=1S/C110H130F2IN23O35S3/c1-134(2)108(118)122-42-15-23-74(125-85(141)36-35-84(140)124-72-22-14-19-64-65(37-43-119-90(64)72)96(148)123-53-88(144)136-56-109(111,112)51-63(136)52-115)98(150)129-77(46-60-16-5-3-6-17-60)97(149)121-41-11-8-21-73(127-86(142)48-79(105(157)158)131-101(153)76(38-45-168-57-137)126-83(139)24-13-18-59-25-28-62(113)29-26-59)99(151)132-80(54-169-58-138)103(155)128-75(20-7-9-39-114)100(152)130-78(49-89(145)146)102(154)133-81(106(159)160)55-172-82-50-87(143)135(104(82)156)44-12-4-10-40-120-95(147)61-27-30-67-66(47-61)107(161)171-110(67)68-31-33-70(116)93(173(162,163)164)91(68)170-92-69(110)32-34-71(117)94(92)174(165,166)167/h3,5-6,14,16-17,19,22,25-34,37,43,47,57-58,63,73-82H,4,7-13,15,18,20-21,23-24,35-36,38-42,44-46,48-51,53-56,114,116-117H2,1-2H3,(H2,118,122)(H,120,147)(H,121,149)(H,123,148)(H,124,140)(H,125,141)(H,126,139)(H,127,142)(H,128,155)(H,129,150)(H,130,152)(H,131,153)(H,132,151)(H,133,154)(H,145,146)(H,157,158)(H,159,160)(H,162,163,164)(H,165,166,167)/t63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82?/m0/s1.

What are the key properties of (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid?

(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2595.48 g/mol, XLogP of 0.42, 67 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[5-[(3',6'-diamino-3-oxo-4',5'-disulfospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-6-[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176769024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).