(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

C36H61N5O5 — CID 91281289

IUPAC(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
SMILESCOCCCn1nc(C)c2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@H](C(=O)NC3CCOCC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C36H61N5O5/c1-22(2)27(18-26-10-11-29-25(7)40-41(32(29)19-26)14-9-15-45-8)20-31(39-36(44)34(37)24(5)6)33(42)21-30(23(3)4)35(43)38-28-12-16-46-17-13-28/h10-11,19,22-24,27-28,30-31,33-34,42H,9,12-18,20-21,37H2,1-8H3,(H,38,43)(H,39,44)/t27-,30-,31-,33-,34-/m0/s1
InChIKeyLRSKZYNSLHBFHP-LRQABCRBSA-N
MW643.91 g/mol
LogP4.37
Rot. Bonds18

About (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (PubChem CID 91281289) has the molecular formula C36H61N5O5 and a molecular weight of 643.91 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
PubChem CID91281289
Molecular FormulaC36H61N5O5
Molecular Weight643.91 g/mol
Exact Mass643.47
IUPAC Name(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
SMILESCOCCCn1nc(C)c2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@H](C(=O)NC3CCOCC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C36H61N5O5/c1-22(2)27(18-26-10-11-29-25(7)40-41(32(29)19-26)14-9-15-45-8)20-31(39-36(44)34(37)24(5)6)33(42)21-30(23(3)4)35(43)38-28-12-16-46-17-13-28/h10-11,19,22-24,27-28,30-31,33-34,42H,9,12-18,20-21,37H2,1-8H3,(H,38,43)(H,39,44)/t27-,30-,31-,33-,34-/m0/s1
InChIKeyLRSKZYNSLHBFHP-LRQABCRBSA-N
XLogP4.37
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.91
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide with MolForge

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Related Compounds

(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
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N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68893411
N-[1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 70969539
2-[(2S,3S,4E,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]-4-methylpiperazine-1-carboxylic acid
CID 156471441
Tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate
CID 167309008
N-((S)-1-Amino-3-methyl-1-oxobutan-2-yl)-1-((3-hydroxycyclohexyl)methyl)-1H-indazole-3-carboxamide
CID 132988715
N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 16755678
N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide
CID 24850437
N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 24850438
N-((2S,3S,5S)-3-amino-2-hydroxy-5-((1-(3-methoxypropyl)-1H-indazol-6-yl)methyl)-6-methylheptyl)-2,2-dimethylhexanamide
CID 24850478
(2S,4R,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 24850522
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 24850523

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (CID 91281289) is (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is COCCCn1nc(C)c2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@H](C(=O)NC3CCOCC3)C(C)C)C(C)C)cc21.
What is the InChIKey of (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?
The InChIKey is LRSKZYNSLHBFHP-LRQABCRBSA-N. The full InChI is InChI=1S/C36H61N5O5/c1-22(2)27(18-26-10-11-29-25(7)40-41(32(29)19-26)14-9-15-45-8)20-31(39-36(44)34(37)24(5)6)33(42)21-30(23(3)4)35(43)38-28-12-16-46-17-13-28/h10-11,19,22-24,27-28,30-31,33-34,42H,9,12-18,20-21,37H2,1-8H3,(H,38,43)(H,39,44)/t27-,30-,31-,33-,34-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide has a molecular weight of 643.91 g/mol, XLogP of 4.37, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 91281289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).