N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide

C28H42N4O4 — CID 58590593

IUPACN-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN
InChIInChI=1S/C28H42N4O4/c1-5-9-21(10-6-2)25(34)32-28(3,4)27(36)31-24(26(35)30-18-23(33)17-29)16-19-13-14-20-11-7-8-12-22(20)15-19/h7-8,11-15,21,23-24,33H,5-6,9-10,16-18,29H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)/t23?,24-/m1/s1
InChIKeyWNRDCNRSAOFEFI-XMMISQBUSA-N
MW498.67 g/mol
LogP2.41
Rot. Bonds14

About N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide

N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide (PubChem CID 58590593) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide
PubChem CID58590593
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC NameN-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN
InChIInChI=1S/C28H42N4O4/c1-5-9-21(10-6-2)25(34)32-28(3,4)27(36)31-24(26(35)30-18-23(33)17-29)16-19-13-14-20-11-7-8-12-22(20)15-19/h7-8,11-15,21,23-24,33H,5-6,9-10,16-18,29H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)/t23?,24-/m1/s1
InChIKeyWNRDCNRSAOFEFI-XMMISQBUSA-N
XLogP2.41
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(benzenesulfonamido)-2-methylpropanamide
CID 22219222
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
CID 21021420
N-[(2R)-3-amino-2-hydroxypropyl]-4-methyl-2-(naphthalen-2-ylmethyl)-3-oxo-4-[(2-phenylacetyl)amino]pentanamide
CID 54399309
2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide
CID 21021340
N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
CID 58590677
(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 11627313
(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 21021179
2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 90273826
N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride
CID 21021211
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide;hydrochloride
CID 69182090
2-acetamido-2-methyl-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]propanamide
CID 97318164
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide?
The IUPAC name of N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide (CID 58590593) is N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide?
The canonical SMILES for N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide is CCCC(CCC)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN.
What is the InChIKey of N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide?
The InChIKey is WNRDCNRSAOFEFI-XMMISQBUSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-5-9-21(10-6-2)25(34)32-28(3,4)27(36)31-24(26(35)30-18-23(33)17-29)16-19-13-14-20-11-7-8-12-22(20)15-19/h7-8,11-15,21,23-24,33H,5-6,9-10,16-18,29H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)/t23?,24-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide?
N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide has a molecular weight of 498.67 g/mol, XLogP of 2.41, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide is sourced from PubChem (CID 58590593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).