(2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

C85H119N23O19S2 — CID 121390198

About (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 121390198) has the molecular formula C85H119N23O19S2 and a molecular weight of 1831.16 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 121390198
• Molecular Formula: C85H119N23O19S2
• Molecular Weight: 1831.16 g/mol
• Exact Mass: 1829.85
• IUPAC Name: (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)NC(CSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC)C(=O)NCC(N)=O
• InChI: InChI=1S/C85H119N23O19S2/c1-8-9-20-66(84(127)105(6)46(4)72(115)98-57(19-14-27-93-85(89)90)75(118)104-64(74(117)95-38-70(88)113)42-128-43-71(114)97-58(73(116)91-5)30-47-23-25-51(110)26-24-47)106(7)82(125)62(32-49-41-129-68-22-13-11-17-54(49)68)102-78(121)63(40-109)103-76(119)59(31-48-36-94-56-18-12-10-16-53(48)56)99-80(123)67-34-52(111)39-108(67)83(126)61(29-45(2)3)101-77(120)60(33-50-37-92-44-96-50)100-79(122)65-21-15-28-107(65)81(124)55(86)35-69(87)112/h10-13,16-18,22-26,36-37,41,44-46,52,55,57-67,94,109-111H,8-9,14-15,19-21,27-35,38-40,42-43,86H2,1-7H3,(H2,87,112)(H2,88,113)(H,91,116)(H,92,96)(H,95,117)(H,97,114)(H,98,115)(H,99,123)(H,100,122)(H,101,120)(H,102,121)(H,103,119)(H,104,118)(H4,89,90,93)/t46-,52+,55-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1
• InChIKey: VTPGDIMUXKRVNB-ICUYQJDTSA-N
• XLogP: -3.64
• TPSA: 651.50 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.16
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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 (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 121390198) is (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)NC(CSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC)C(=O)NCC(N)=O.

What is the InChIKey of (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is VTPGDIMUXKRVNB-ICUYQJDTSA-N. The full InChI is InChI=1S/C85H119N23O19S2/c1-8-9-20-66(84(127)105(6)46(4)72(115)98-57(19-14-27-93-85(89)90)75(118)104-64(74(117)95-38-70(88)113)42-128-43-71(114)97-58(73(116)91-5)30-47-23-25-51(110)26-24-47)106(7)82(125)62(32-49-41-129-68-22-13-11-17-54(49)68)102-78(121)63(40-109)103-76(119)59(31-48-36-94-56-18-12-10-16-53(48)56)99-80(123)67-34-52(111)39-108(67)83(126)61(29-45(2)3)101-77(120)60(33-50-37-92-44-96-50)100-79(122)65-21-15-28-107(65)81(124)55(86)35-69(87)112/h10-13,16-18,22-26,36-37,41,44-46,52,55,57-67,94,109-111H,8-9,14-15,19-21,27-35,38-40,42-43,86H2,1-7H3,(H2,87,112)(H2,88,113)(H,91,116)(H,92,96)(H,95,117)(H,97,114)(H,98,115)(H,99,123)(H,100,122)(H,101,120)(H,102,121)(H,103,119)(H,104,118)(H4,89,90,93)/t46-,52+,55-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-/m0/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1831.16 g/mol, XLogP of -3.64, 49 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2-amino-2-oxoethyl)amino]-3-[2-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 121390198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).