(2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid

C107H120F2IN23O30S — CID 176768928

About (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 176768928) has the molecular formula C107H120F2IN23O30S and a molecular weight of 2405.23 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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 176768928
• Molecular Formula: C107H120F2IN23O30S
• Molecular Weight: 2405.23 g/mol
• Exact Mass: 2403.73
• IUPAC Name: (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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]3[N+]#[C-])ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCOC=O)NC(=O)CCCc2ccc(I)cc2)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](CSC2CC(=O)N(c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C2=O)C(=O)O)nn1)N(C)C
• InChI: InChI=1S/C107H120F2IN23O30S/c1-113-84-49-106(108,109)55-132(84)90(143)51-117-93(146)66-35-39-114-92-65(66)17-12-20-71(92)118-86(139)33-34-87(140)119-73(21-13-38-115-105(112)130(2)3)95(148)123-76(42-59-14-5-4-6-15-59)94(147)116-50-61-52-131(129-128-61)40-10-8-19-72(121-88(141)46-78(102(155)156)125-98(151)75(36-41-160-56-134)120-85(138)22-11-16-58-23-25-60(110)26-24-58)96(149)126-79(53-161-57-135)100(153)122-74(18-7-9-37-111)97(150)124-77(47-91(144)145)99(152)127-80(103(157)158)54-164-83-48-89(142)133(101(83)154)62-27-30-68-67(43-62)104(159)163-107(68)69-31-28-63(136)44-81(69)162-82-45-64(137)29-32-70(82)107/h4-6,12,14-15,17,20,23-32,35,39,43-45,52,56-57,72-80,83-84,136-137H,7-11,13,16,18-19,21-22,33-34,36-38,40-42,46-51,53-55,111H2,2-3H3,(H2,112,115)(H,116,147)(H,117,146)(H,118,139)(H,119,140)(H,120,138)(H,121,141)(H,122,153)(H,123,148)(H,124,150)(H,125,151)(H,126,149)(H,127,152)(H,144,145)(H,155,156)(H,157,158)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,83?,84-/m0/s1
• InChIKey: NKMBOKYTRQVSPZ-KVFZHWAHSA-N
• XLogP: 1.92
• TPSA: 760.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 61
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.23
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid (CID 176768928) is (2S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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]3[N+]#[C-])ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCOC=O)NC(=O)CCCc2ccc(I)cc2)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](CSC2CC(=O)N(c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C2=O)C(=O)O)nn1)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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NKMBOKYTRQVSPZ-KVFZHWAHSA-N. The full InChI is InChI=1S/C107H120F2IN23O30S/c1-113-84-49-106(108,109)55-132(84)90(143)51-117-93(146)66-35-39-114-92-65(66)17-12-20-71(92)118-86(139)33-34-87(140)119-73(21-13-38-115-105(112)130(2)3)95(148)123-76(42-59-14-5-4-6-15-59)94(147)116-50-61-52-131(129-128-61)40-10-8-19-72(121-88(141)46-78(102(155)156)125-98(151)75(36-41-160-56-134)120-85(138)22-11-16-58-23-25-60(110)26-24-58)96(149)126-79(53-161-57-135)100(153)122-74(18-7-9-37-111)97(150)124-77(47-91(144)145)99(152)127-80(103(157)158)54-164-83-48-89(142)133(101(83)154)62-27-30-68-67(43-62)104(159)163-107(68)69-31-28-63(136)44-81(69)162-82-45-64(137)29-32-70(82)107/h4-6,12,14-15,17,20,23-32,35,39,43-45,52,56-57,72-80,83-84,136-137H,7-11,13,16,18-19,21-22,33-34,36-38,40-42,46-51,53-55,111H2,2-3H3,(H2,112,115)(H,116,147)(H,117,146)(H,118,139)(H,119,140)(H,120,138)(H,121,141)(H,122,153)(H,123,148)(H,124,150)(H,125,151)(H,126,149)(H,127,152)(H,144,145)(H,155,156)(H,157,158)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,83?,84-/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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2405.23 g/mol, XLogP of 1.92, 61 rotatable bonds, 20 hydrogen bond donors, and 34 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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-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-[4-[[[(2S)-2-[[(2S)-2-[[4-[[4-[[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-[[(2S)-4-formyloxy-2-[4-(4-iodophenyl)butanoylamino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176768928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).