N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

C30H51ClN8O6 — CID 135382305

IUPACN-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)NC(=O)CCl)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C30H51ClN8O6/c1-5-20-26(43)36-22(16-19-10-7-6-8-11-19)25(42)33-15-13-30(4,39-24(41)18(2)3)28(45)37-21(27(44)35-20)12-9-14-34-29(32)38-23(40)17-31/h18-22H,5-17H2,1-4H3,(H,33,42)(H,35,44)(H,36,43)(H,37,45)(H,39,41)(H3,32,34,38,40)/t20-,21-,22+,30+/m0/s1
InChIKeyVKJDKBAHWHGWAK-GNZGXRRLSA-N
MW655.24 g/mol
LogP0.32
Rot. Bonds10

About N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (PubChem CID 135382305) has the molecular formula C30H51ClN8O6 and a molecular weight of 655.24 g/mol. Its IUPAC name is N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
PubChem CID135382305
Molecular FormulaC30H51ClN8O6
Molecular Weight655.24 g/mol
Exact Mass654.36
IUPAC NameN-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)NC(=O)CCl)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C30H51ClN8O6/c1-5-20-26(43)36-22(16-19-10-7-6-8-11-19)25(42)33-15-13-30(4,39-24(41)18(2)3)28(45)37-21(27(44)35-20)12-9-14-34-29(32)38-23(40)17-31/h18-22H,5-17H2,1-4H3,(H,33,42)(H,35,44)(H,36,43)(H,37,45)(H,39,41)(H3,32,34,38,40)/t20-,21-,22+,30+/m0/s1
InChIKeyVKJDKBAHWHGWAK-GNZGXRRLSA-N
XLogP0.32
TPSA212.98 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.24
LogP ≤ 50.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (CID 135382305) is N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)NC(=O)CCl)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O.
What is the InChIKey of N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The InChIKey is VKJDKBAHWHGWAK-GNZGXRRLSA-N. The full InChI is InChI=1S/C30H51ClN8O6/c1-5-20-26(43)36-22(16-19-10-7-6-8-11-19)25(42)33-15-13-30(4,39-24(41)18(2)3)28(45)37-21(27(44)35-20)12-9-14-34-29(32)38-23(40)17-31/h18-22H,5-17H2,1-4H3,(H,33,42)(H,35,44)(H,36,43)(H,37,45)(H,39,41)(H3,32,34,38,40)/t20-,21-,22+,30+/m0/s1.
What are the key properties of N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide has a molecular weight of 655.24 g/mol, XLogP of 0.32, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 135382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).