N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

C29H44N8O5 — CID 135382404

IUPACN-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C29H44N8O5/c1-5-20-24(39)36-22(19-10-7-6-8-11-19)26(41)30-15-13-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)12-9-14-31-28-32-16-17-33-28/h6-8,10-11,18,20-22H,5,9,12-17H2,1-4H3,(H,30,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H2,31,32,33)/t20-,21-,22+,29+/m0/s1
InChIKeyAQLNAOWTHBIFJG-ZMROOPMESA-N
MW584.72 g/mol
LogP-0.40
Rot. Bonds8

About N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (PubChem CID 135382404) has the molecular formula C29H44N8O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
PubChem CID135382404
Molecular FormulaC29H44N8O5
Molecular Weight584.72 g/mol
Exact Mass584.34
IUPAC NameN-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C29H44N8O5/c1-5-20-24(39)36-22(19-10-7-6-8-11-19)26(41)30-15-13-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)12-9-14-31-28-32-16-17-33-28/h6-8,10-11,18,20-22H,5,9,12-17H2,1-4H3,(H,30,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H2,31,32,33)/t20-,21-,22+,29+/m0/s1
InChIKeyAQLNAOWTHBIFJG-ZMROOPMESA-N
XLogP-0.40
TPSA181.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 5-0.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (CID 135382404) is N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O.
What is the InChIKey of N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The InChIKey is AQLNAOWTHBIFJG-ZMROOPMESA-N. The full InChI is InChI=1S/C29H44N8O5/c1-5-20-24(39)36-22(19-10-7-6-8-11-19)26(41)30-15-13-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)12-9-14-31-28-32-16-17-33-28/h6-8,10-11,18,20-22H,5,9,12-17H2,1-4H3,(H,30,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H2,31,32,33)/t20-,21-,22+,29+/m0/s1.
What are the key properties of N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide has a molecular weight of 584.72 g/mol, XLogP of -0.40, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 135382404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).