trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide

C33H50N10O12 — CID 123816399

About trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide

trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide (PubChem CID 123816399) has the molecular formula C33H50N10O12 and a molecular weight of 778.82 g/mol. Its IUPAC name is trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide.

Molecular Properties

• Compound Name: trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide
• PubChem CID: 123816399
• Molecular Formula: C33H50N10O12
• Molecular Weight: 778.82 g/mol
• Exact Mass: 778.36
• IUPAC Name: trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide
• SMILES: NN[C@@H](CC(N)=O)C(O)C(=O)[C@H](C=O)NC1CCCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CO)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C33H50N10O12/c34-25(47)13-20(43-36)27(49)28(50)22(14-44)38-19-8-4-5-11-37-26(48)10-9-18(29(35)51)39-31(53)21(12-17-6-2-1-3-7-17)40-32(54)23(15-45)42-33(55)24(16-46)41-30(19)52/h1-3,6-7,14,18-24,27,38,43,45-46,49H,4-5,8-13,15-16,36H2,(H2,34,47)(H2,35,51)(H,37,48)(H,39,53)(H,40,54)(H,41,52)(H,42,55)/t18?,19?,20-,21-,22-,23?,24-,27?/m0/s1
• InChIKey: NEKIOYSQBXLYTR-MNGBAUGWSA-N
• XLogP: -7.12
• TPSA: 376.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.82
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide?

The IUPAC name of trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide (CID 123816399) is trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide.

What is the SMILES notation for trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide?

The canonical SMILES for trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide is NN[C@@H](CC(N)=O)C(O)C(=O)[C@H](C=O)NC1CCCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CO)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide?

The InChIKey is NEKIOYSQBXLYTR-MNGBAUGWSA-N. The full InChI is InChI=1S/C33H50N10O12/c34-25(47)13-20(43-36)27(49)28(50)22(14-44)38-19-8-4-5-11-37-26(48)10-9-18(29(35)51)39-31(53)21(12-17-6-2-1-3-7-17)40-32(54)23(15-45)42-33(55)24(16-46)41-30(19)52/h1-3,6-7,14,18-24,27,38,43,45-46,49H,4-5,8-13,15-16,36H2,(H2,34,47)(H2,35,51)(H,37,48)(H,39,53)(H,40,54)(H,41,52)(H,42,55)/t18?,19?,20-,21-,22-,23?,24-,27?/m0/s1.

What are the key properties of trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide?

trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide has a molecular weight of 778.82 g/mol, XLogP of -7.12, 14 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,8S)-20-[[(2S,5S)-7-amino-5-hydrazinyl-4-hydroxy-1,3,7-trioxoheptan-2-yl]amino]-8-benzyl-2,5-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxamide is sourced from PubChem (CID 123816399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).