(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide

C29H49N5O6 — CID 122601177

IUPAC(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide
SMILESCC[C@H](NC(=O)C[C@H](O)[C@H](C)CCCc1ccncc1)C(=O)N(C)[C@H](COC)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C29H49N5O6/c1-8-22(32-26(36)17-25(35)20(4)10-9-11-21-12-14-31-15-13-21)28(38)34(6)24(18-40-7)29(39)33(5)23(27(30)37)16-19(2)3/h12-15,19-20,22-25,35H,8-11,16-18H2,1-7H3,(H2,30,37)(H,32,36)/t20-,22+,23+,24-,25+/m1/s1
InChIKeyNQSCEONMJJNSFS-MASZLTEFSA-N
MW563.74 g/mol
LogP1.52
Rot. Bonds18

About (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide

(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide (PubChem CID 122601177) has the molecular formula C29H49N5O6 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide
PubChem CID122601177
Molecular FormulaC29H49N5O6
Molecular Weight563.74 g/mol
Exact Mass563.37
IUPAC Name(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide
SMILESCC[C@H](NC(=O)C[C@H](O)[C@H](C)CCCc1ccncc1)C(=O)N(C)[C@H](COC)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C29H49N5O6/c1-8-22(32-26(36)17-25(35)20(4)10-9-11-21-12-14-31-15-13-21)28(38)34(6)24(18-40-7)29(39)33(5)23(27(30)37)16-19(2)3/h12-15,19-20,22-25,35H,8-11,16-18H2,1-7H3,(H2,30,37)(H,32,36)/t20-,22+,23+,24-,25+/m1/s1
InChIKeyNQSCEONMJJNSFS-MASZLTEFSA-N
XLogP1.52
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide
CID 118888238
3-pyridin-4-ylpropyl 2-methylpentanoate
CID 78841674
N',2-dimethyl-N'-(2-pyridin-4-ylethyl)butanediamide
CID 112510368
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
methyl 2-amino-5-pyridin-4-ylpentanoate
CID 116851646
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913
1-methoxy-4-pyridin-4-ylbutan-2-ol
CID 79422011
(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
CID 122597924
methyl 3-methyl-2-(2-pyridin-4-ylethylamino)pentanoate
CID 126813614
N-methyl-2-(2-methylpropylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 108993197

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide?
The IUPAC name of (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide (CID 122601177) is (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide?
The canonical SMILES for (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide is CC[C@H](NC(=O)C[C@H](O)[C@H](C)CCCc1ccncc1)C(=O)N(C)[C@H](COC)C(=O)N(C)[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide?
The InChIKey is NQSCEONMJJNSFS-MASZLTEFSA-N. The full InChI is InChI=1S/C29H49N5O6/c1-8-22(32-26(36)17-25(35)20(4)10-9-11-21-12-14-31-15-13-21)28(38)34(6)24(18-40-7)29(39)33(5)23(27(30)37)16-19(2)3/h12-15,19-20,22-25,35H,8-11,16-18H2,1-7H3,(H2,30,37)(H,32,36)/t20-,22+,23+,24-,25+/m1/s1.
What are the key properties of (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide?
(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide has a molecular weight of 563.74 g/mol, XLogP of 1.52, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-7-pyridin-4-ylheptanamide is sourced from PubChem (CID 122601177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).