cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate

C35H45N7O5 — CID 71043132

IUPACcyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)N[C@H](C)C(=O)OC2CCCC2)c1
InChIInChI=1S/C35H45N7O5/c1-22-28(20-38-35-39-21-31(42(45)46)32(41-35)37-19-25-15-13-24(18-36)14-16-25)9-6-12-30(22)26-7-5-8-27(17-26)33(43)40-23(2)34(44)47-29-10-3-4-11-29/h5-9,12,17,21,23-25,29H,3-4,10-11,13-16,18-20,36H2,1-2H3,(H,40,43)(H2,37,38,39,41)/t23-,24?,25?/m1/s1
InChIKeyDHPMSPCQBDVRCV-CZUALIRWSA-N
MW643.79 g/mol
LogP5.75
Rot. Bonds13

About cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate

cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate (PubChem CID 71043132) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
PubChem CID71043132
Molecular FormulaC35H45N7O5
Molecular Weight643.79 g/mol
Exact Mass643.35
IUPAC Namecyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)N[C@H](C)C(=O)OC2CCCC2)c1
InChIInChI=1S/C35H45N7O5/c1-22-28(20-38-35-39-21-31(42(45)46)32(41-35)37-19-25-15-13-24(18-36)14-16-25)9-6-12-30(22)26-7-5-8-27(17-26)33(43)40-23(2)34(44)47-29-10-3-4-11-29/h5-9,12,17,21,23-25,29H,3-4,10-11,13-16,18-20,36H2,1-2H3,(H,40,43)(H2,37,38,39,41)/t23-,24?,25?/m1/s1
InChIKeyDHPMSPCQBDVRCV-CZUALIRWSA-N
XLogP5.75
TPSA174.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate?
The IUPAC name of cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate (CID 71043132) is cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate?
The canonical SMILES for cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate is Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)N[C@H](C)C(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate?
The InChIKey is DHPMSPCQBDVRCV-CZUALIRWSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-22-28(20-38-35-39-21-31(42(45)46)32(41-35)37-19-25-15-13-24(18-36)14-16-25)9-6-12-30(22)26-7-5-8-27(17-26)33(43)40-23(2)34(44)47-29-10-3-4-11-29/h5-9,12,17,21,23-25,29H,3-4,10-11,13-16,18-20,36H2,1-2H3,(H,40,43)(H2,37,38,39,41)/t23-,24?,25?/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate?
cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate has a molecular weight of 643.79 g/mol, XLogP of 5.75, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 71043132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).