(3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid

C71H81N13O18 — CID 168510227

About (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 168510227) has the molecular formula C71H81N13O18 and a molecular weight of 1404.50 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid
• PubChem CID: 168510227
• Molecular Formula: C71H81N13O18
• Molecular Weight: 1404.50 g/mol
• Exact Mass: 1403.58
• IUPAC Name: (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C71H81N13O18/c1-5-37(4)59(66(96)80-52(30-41-34-74-35-76-41)67(97)84-26-10-14-54(84)64(94)81-53(68(98)99)28-38-11-7-6-8-12-38)83-63(93)50(27-39-15-18-42(85)19-16-39)79-65(95)58(36(2)3)82-61(91)49(13-9-25-75-70(72)73)77-62(92)51(33-57(88)89)78-60(90)40-17-22-46-45(29-40)69(100)102-71(46)47-23-20-43(86)31-55(47)101-56-32-44(87)21-24-48(56)71/h6-8,11-12,15-24,29,31-32,34-37,49-54,58-59,85-87H,5,9-10,13-14,25-28,30,33H2,1-4H3,(H,74,76)(H,77,92)(H,78,90)(H,79,95)(H,80,96)(H,81,94)(H,82,91)(H,83,93)(H,88,89)(H,98,99)(H4,72,73,75)/t37-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1
• InChIKey: DPCSECZBQFFZOH-WIDNDGSMSA-N
• XLogP: 2.35
• TPSA: 485.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid (CID 168510227) is (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid?

The InChIKey is DPCSECZBQFFZOH-WIDNDGSMSA-N. The full InChI is InChI=1S/C71H81N13O18/c1-5-37(4)59(66(96)80-52(30-41-34-74-35-76-41)67(97)84-26-10-14-54(84)64(94)81-53(68(98)99)28-38-11-7-6-8-12-38)83-63(93)50(27-39-15-18-42(85)19-16-39)79-65(95)58(36(2)3)82-61(91)49(13-9-25-75-70(72)73)77-62(92)51(33-57(88)89)78-60(90)40-17-22-46-45(29-40)69(100)102-71(46)47-23-20-43(86)31-55(47)101-56-32-44(87)21-24-48(56)71/h6-8,11-12,15-24,29,31-32,34-37,49-54,58-59,85-87H,5,9-10,13-14,25-28,30,33H2,1-4H3,(H,74,76)(H,77,92)(H,78,90)(H,79,95)(H,80,96)(H,81,94)(H,82,91)(H,83,93)(H,88,89)(H,98,99)(H4,72,73,75)/t37-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 1404.50 g/mol, XLogP of 2.35, 31 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 168510227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).