4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride

C86H137FN30O20S — CID 177376927

About 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride

4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride (PubChem CID 177376927) has the molecular formula C86H137FN30O20S and a molecular weight of 1962.30 g/mol. Its IUPAC name is 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride
• PubChem CID: 177376927
• Molecular Formula: C86H137FN30O20S
• Molecular Weight: 1962.30 g/mol
• Exact Mass: 1961.03
• IUPAC Name: 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2ccc(S(=O)(=O)F)cc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C86H137FN30O20S/c1-12-47(5)66(78(131)100-45-65(120)102-60(43-64-114-116-117-115-64)76(129)105-55(29-24-38-97-83(92)93)72(125)106-58(68(89)121)41-51-26-19-18-20-27-51)110-74(127)56(30-25-39-98-84(94)95)103-71(124)54(28-23-37-96-82(90)91)104-75(128)59(40-46(3)4)107-73(126)57(33-34-63(88)119)108-81(134)86(10)36-22-17-15-14-16-21-35-85(9,112-50(8)118)80(133)109-61(44-99-70(123)53-32-31-52(138(87,135)136)42-62(53)137-11)77(130)111-67(48(6)13-2)79(132)101-49(7)69(122)113-86/h14-15,18-20,26-27,31-32,42,46-49,54-61,66-67H,12-13,16-17,21-25,28-30,33-41,43-45H2,1-11H3,(H2,88,119)(H2,89,121)(H,99,123)(H,100,131)(H,101,132)(H,102,120)(H,103,124)(H,104,128)(H,105,129)(H,106,125)(H,107,126)(H,108,134)(H,109,133)(H,110,127)(H,111,130)(H,112,118)(H,113,122)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)(H,114,115,116,117)/b15-14+/t47-,48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,85-,86-/m0/s1
• InChIKey: LECNAIWUTNZTDK-RIKHGASRSA-N
• XLogP: -5.09
• TPSA: 806.21 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 26
• Rotatable Bonds: 50
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.30
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	27
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 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride?

The IUPAC name of 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride (CID 177376927) is 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride.

What is the SMILES notation for 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride?

The canonical SMILES for 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2ccc(S(=O)(=O)F)cc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride?

The InChIKey is LECNAIWUTNZTDK-RIKHGASRSA-N. The full InChI is InChI=1S/C86H137FN30O20S/c1-12-47(5)66(78(131)100-45-65(120)102-60(43-64-114-116-117-115-64)76(129)105-55(29-24-38-97-83(92)93)72(125)106-58(68(89)121)41-51-26-19-18-20-27-51)110-74(127)56(30-25-39-98-84(94)95)103-71(124)54(28-23-37-96-82(90)91)104-75(128)59(40-46(3)4)107-73(126)57(33-34-63(88)119)108-81(134)86(10)36-22-17-15-14-16-21-35-85(9,112-50(8)118)80(133)109-61(44-99-70(123)53-32-31-52(138(87,135)136)42-62(53)137-11)77(130)111-67(48(6)13-2)79(132)101-49(7)69(122)113-86/h14-15,18-20,26-27,31-32,42,46-49,54-61,66-67H,12-13,16-17,21-25,28-30,33-41,43-45H2,1-11H3,(H2,88,119)(H2,89,121)(H,99,123)(H,100,131)(H,101,132)(H,102,120)(H,103,124)(H,104,128)(H,105,129)(H,106,125)(H,107,126)(H,108,134)(H,109,133)(H,110,127)(H,111,130)(H,112,118)(H,113,122)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)(H,114,115,116,117)/b15-14+/t47-,48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,85-,86-/m0/s1.

What are the key properties of 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride?

4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride has a molecular weight of 1962.30 g/mol, XLogP of -5.09, 50 rotatable bonds, 27 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride is sourced from PubChem (CID 177376927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).