(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide

C27H40N4O3 — CID 145469331

IUPAC(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide
SMILESCC(C)C(NC(=O)[C@@H](CCC(N)COCc1ccccc1)C(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C27H40N4O3/c1-19(2)24(13-12-23(28)18-34-17-21-9-6-5-7-10-21)26(32)31-25(20(3)4)27(33)30-16-22-11-8-14-29-15-22/h5-11,14-15,19-20,23-25H,12-13,16-18,28H2,1-4H3,(H,30,33)(H,31,32)/t23?,24-,25?/m0/s1
InChIKeyUUMUPAWOLKDPLW-BQCMWAFGSA-N
MW468.64 g/mol
LogP3.44
Rot. Bonds14

About (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide

(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide (PubChem CID 145469331) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide
PubChem CID145469331
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide
SMILESCC(C)C(NC(=O)[C@@H](CCC(N)COCc1ccccc1)C(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C27H40N4O3/c1-19(2)24(13-12-23(28)18-34-17-21-9-6-5-7-10-21)26(32)31-25(20(3)4)27(33)30-16-22-11-8-14-29-15-22/h5-11,14-15,19-20,23-25H,12-13,16-18,28H2,1-4H3,(H,30,33)(H,31,32)/t23?,24-,25?/m0/s1
InChIKeyUUMUPAWOLKDPLW-BQCMWAFGSA-N
XLogP3.44
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558
2-phenylmethoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42959352
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348870
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348899
(2S)-3-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)butanamide
CID 110348925
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348871
5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
CID 145485010
(2S)-2-[(2-chlorophenyl)sulfonylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348931
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
6-amino-2-methyl-N-(pyridin-3-ylmethyl)heptanamide
CID 65292854

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide (CID 145469331) is (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide is CC(C)C(NC(=O)[C@@H](CCC(N)COCc1ccccc1)C(C)C)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide?
The InChIKey is UUMUPAWOLKDPLW-BQCMWAFGSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-19(2)24(13-12-23(28)18-34-17-21-9-6-5-7-10-21)26(32)31-25(20(3)4)27(33)30-16-22-11-8-14-29-15-22/h5-11,14-15,19-20,23-25H,12-13,16-18,28H2,1-4H3,(H,30,33)(H,31,32)/t23?,24-,25?/m0/s1.
What are the key properties of (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide?
(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide has a molecular weight of 468.64 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 145469331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).