N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide

C46H64N8O12 — CID 177401738

About N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide

N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 177401738) has the molecular formula C46H64N8O12 and a molecular weight of 921.06 g/mol. Its IUPAC name is N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 177401738
• Molecular Formula: C46H64N8O12
• Molecular Weight: 921.06 g/mol
• Exact Mass: 920.46
• IUPAC Name: N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide
• SMILES: CCCCCC(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C46H64N8O12/c1-6-7-9-14-36(57)48-25-37(58)51-40-27(4)66-46(65)39(26(2)3)52-42(61)33(23-29-15-17-30(55)18-16-29)53(5)45(64)34(24-28-12-10-8-11-13-28)54-38(59)22-20-32(44(54)63)50-41(60)31(49-43(40)62)19-21-35(47)56/h8,10-13,15-18,26-27,31-34,38-40,55,59H,6-7,9,14,19-25H2,1-5H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,60)(H,51,58)(H,52,61)/t27-,31+,32+,33+,34+,38-,39?,40+/m1/s1
• InChIKey: FYGDKMFIZJPROV-IOLJCVHWSA-N
• XLogP: -0.18
• TPSA: 295.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.06
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide (CID 177401738) is N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide is CCCCCC(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is FYGDKMFIZJPROV-IOLJCVHWSA-N. The full InChI is InChI=1S/C46H64N8O12/c1-6-7-9-14-36(57)48-25-37(58)51-40-27(4)66-46(65)39(26(2)3)52-42(61)33(23-29-15-17-30(55)18-16-29)53(5)45(64)34(24-28-12-10-8-11-13-28)54-38(59)22-20-32(44(54)63)50-41(60)31(49-43(40)62)19-21-35(47)56/h8,10-13,15-18,26-27,31-34,38-40,55,59H,6-7,9,14,19-25H2,1-5H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,60)(H,51,58)(H,52,61)/t27-,31+,32+,33+,34+,38-,39?,40+/m1/s1.

What are the key properties of N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide?

N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 921.06 g/mol, XLogP of -0.18, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 177401738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).