(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide

C98H153N27O25 — CID 171352865

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide (PubChem CID 171352865) has the molecular formula C98H153N27O25 and a molecular weight of 2109.47 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 171352865
• Molecular Formula: C98H153N27O25
• Molecular Weight: 2109.47 g/mol
• Exact Mass: 2108.15
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C98H153N27O25/c1-51(2)42-66-86(141)117-68(44-53(5)6)91(146)124-97(9,94(149)121-64(34-38-76(102)132)84(139)114-65(80(105)135)47-77(103)133)39-23-16-14-12-11-13-15-17-24-40-98(10,95(150)122-71(48-78(104)134)89(144)116-67(43-52(3)4)87(142)118-70(46-57-49-109-59-29-22-21-28-58(57)59)88(143)111-60(81(136)115-66)30-25-41-108-96(106)107)125-92(147)69(45-56-26-19-18-20-27-56)119-93(148)79(54(7)127)123-85(140)63(33-37-75(101)131)112-83(138)62(32-36-74(100)130)113-90(145)72(50-126)120-82(137)61(110-55(8)128)31-35-73(99)129/h12,14,18-22,26-29,49,51-54,60-72,79,109,126-127H,11,13,15-17,23-25,30-48,50H2,1-10H3,(H2,99,129)(H2,100,130)(H2,101,131)(H2,102,132)(H2,103,133)(H2,104,134)(H2,105,135)(H,110,128)(H,111,143)(H,112,138)(H,113,145)(H,114,139)(H,115,136)(H,116,144)(H,117,141)(H,118,142)(H,119,148)(H,120,137)(H,121,149)(H,122,150)(H,123,140)(H,124,146)(H,125,147)(H4,106,107,108)/b14-12-/t54-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79+,97+,98-/m1/s1
• InChIKey: DFSDBFJUWANYES-UBWKHRTASA-N
• XLogP: -6.34
• TPSA: 885.38 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 26
• Rotatable Bonds: 50
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.47
LogP ≤ 5	-6.34
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	26

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide (CID 171352865) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

The InChIKey is DFSDBFJUWANYES-UBWKHRTASA-N. The full InChI is InChI=1S/C98H153N27O25/c1-51(2)42-66-86(141)117-68(44-53(5)6)91(146)124-97(9,94(149)121-64(34-38-76(102)132)84(139)114-65(80(105)135)47-77(103)133)39-23-16-14-12-11-13-15-17-24-40-98(10,95(150)122-71(48-78(104)134)89(144)116-67(43-52(3)4)87(142)118-70(46-57-49-109-59-29-22-21-28-58(57)59)88(143)111-60(81(136)115-66)30-25-41-108-96(106)107)125-92(147)69(45-56-26-19-18-20-27-56)119-93(148)79(54(7)127)123-85(140)63(33-37-75(101)131)112-83(138)62(32-36-74(100)130)113-90(145)72(50-126)120-82(137)61(110-55(8)128)31-35-73(99)129/h12,14,18-22,26-29,49,51-54,60-72,79,109,126-127H,11,13,15-17,23-25,30-48,50H2,1-10H3,(H2,99,129)(H2,100,130)(H2,101,131)(H2,102,132)(H2,103,133)(H2,104,134)(H2,105,135)(H,110,128)(H,111,143)(H,112,138)(H,113,145)(H,114,139)(H,115,136)(H,116,144)(H,117,141)(H,118,142)(H,119,148)(H,120,137)(H,121,149)(H,122,150)(H,123,140)(H,124,146)(H,125,147)(H4,106,107,108)/b14-12-/t54-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79+,97+,98-/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide has a molecular weight of 2109.47 g/mol, XLogP of -6.34, 50 rotatable bonds, 29 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 171352865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).