(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide

C32H49N9O4 — CID 138688737

IUPAC(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCn1ccnc1N)C(=O)N[C@@H](CCCN)c1nc(CC2CCCCC2)no1
InChIInChI=1S/C32H49N9O4/c1-20-16-23(42)17-21(2)24(20)19-27(38-29(43)25(34)10-7-14-41-15-13-36-32(41)35)30(44)37-26(11-6-12-33)31-39-28(40-45-31)18-22-8-4-3-5-9-22/h13,15-17,22,25-27,42H,3-12,14,18-19,33-34H2,1-2H3,(H2,35,36)(H,37,44)(H,38,43)/t25-,26+,27+/m1/s1
InChIKeyZHJPSJRNOJEPOV-PVHODMMVSA-N
MW623.80 g/mol
LogP2.72
Rot. Bonds16

About (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide

(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide (PubChem CID 138688737) has the molecular formula C32H49N9O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
PubChem CID138688737
Molecular FormulaC32H49N9O4
Molecular Weight623.80 g/mol
Exact Mass623.39
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCn1ccnc1N)C(=O)N[C@@H](CCCN)c1nc(CC2CCCCC2)no1
InChIInChI=1S/C32H49N9O4/c1-20-16-23(42)17-21(2)24(20)19-27(38-29(43)25(34)10-7-14-41-15-13-36-32(41)35)30(44)37-26(11-6-12-33)31-39-28(40-45-31)18-22-8-4-3-5-9-22/h13,15-17,22,25-27,42H,3-12,14,18-19,33-34H2,1-2H3,(H2,35,36)(H,37,44)(H,38,43)/t25-,26+,27+/m1/s1
InChIKeyZHJPSJRNOJEPOV-PVHODMMVSA-N
XLogP2.72
TPSA213.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide (CID 138688737) is (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCn1ccnc1N)C(=O)N[C@@H](CCCN)c1nc(CC2CCCCC2)no1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The InChIKey is ZHJPSJRNOJEPOV-PVHODMMVSA-N. The full InChI is InChI=1S/C32H49N9O4/c1-20-16-23(42)17-21(2)24(20)19-27(38-29(43)25(34)10-7-14-41-15-13-36-32(41)35)30(44)37-26(11-6-12-33)31-39-28(40-45-31)18-22-8-4-3-5-9-22/h13,15-17,22,25-27,42H,3-12,14,18-19,33-34H2,1-2H3,(H2,35,36)(H,37,44)(H,38,43)/t25-,26+,27+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
(2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide has a molecular weight of 623.80 g/mol, XLogP of 2.72, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[(1S)-4-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide is sourced from PubChem (CID 138688737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).