(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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

C84H122N22O20S2 — CID 121390371

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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 121390371) has the molecular formula C84H122N22O20S2 and a molecular weight of 1824.17 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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 121390371
• Molecular Formula: C84H122N22O20S2
• Molecular Weight: 1824.17 g/mol
• Exact Mass: 1822.86
• 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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCSC)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)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](CO)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/C84H122N22O20S2/c1-8-9-21-64(77(120)96-56(20-14-28-91-84(88)89)73(116)102-63(72(115)94-39-69(87)112)43-128-44-70(113)95-57(71(114)90-4)32-46-23-25-49(109)26-24-46)103(5)83(126)66(27-30-127-7)104(6)81(124)60(34-48-38-93-55-19-13-11-17-52(48)55)99-75(118)61(41-107)100-74(117)58(33-47-37-92-54-18-12-10-16-51(47)54)97-79(122)67-35-50(110)40-106(67)82(125)59(31-45(2)3)98-76(119)62(42-108)101-78(121)65-22-15-29-105(65)80(123)53(85)36-68(86)111/h10-13,16-19,23-26,37-38,45,50,53,56-67,92-93,107-110H,8-9,14-15,20-22,27-36,39-44,85H2,1-7H3,(H2,86,111)(H2,87,112)(H,90,114)(H,94,115)(H,95,113)(H,96,120)(H,97,122)(H,98,119)(H,99,118)(H,100,117)(H,101,121)(H,102,116)(H4,88,89,91)/t50-,53+,56+,57+,58+,59+,60+,61+,62+,63?,64+,65+,66+,67+/m1/s1
• InChIKey: STWKVNIPBOCBJM-WZUOWBELSA-N
• XLogP: -4.61
• TPSA: 658.84 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.17
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	22
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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 121390371) 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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCSC)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)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](CO)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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is STWKVNIPBOCBJM-WZUOWBELSA-N. The full InChI is InChI=1S/C84H122N22O20S2/c1-8-9-21-64(77(120)96-56(20-14-28-91-84(88)89)73(116)102-63(72(115)94-39-69(87)112)43-128-44-70(113)95-57(71(114)90-4)32-46-23-25-49(109)26-24-46)103(5)83(126)66(27-30-127-7)104(6)81(124)60(34-48-38-93-55-19-13-11-17-52(48)55)99-75(118)61(41-107)100-74(117)58(33-47-37-92-54-18-12-10-16-51(47)54)97-79(122)67-35-50(110)40-106(67)82(125)59(31-45(2)3)98-76(119)62(42-108)101-78(121)65-22-15-29-105(65)80(123)53(85)36-68(86)111/h10-13,16-19,23-26,37-38,45,50,53,56-67,92-93,107-110H,8-9,14-15,20-22,27-36,39-44,85H2,1-7H3,(H2,86,111)(H2,87,112)(H,90,114)(H,94,115)(H,95,113)(H,96,120)(H,97,122)(H,98,119)(H,99,118)(H,100,117)(H,101,121)(H,102,116)(H4,88,89,91)/t50-,53+,56+,57+,58+,59+,60+,61+,62+,63?,64+,65+,66+,67+/m1/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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1824.17 g/mol, XLogP of -4.61, 51 rotatable bonds, 22 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-oxohexan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-methylamino]-3-(1H-indol-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-hydroxypropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 121390371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).