(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide

C42H52N4O4 — CID 70295093

IUPAC(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1cccc2ccccc12)NCc1c[nH]c2ccccc12)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C42H52N4O4/c1-5-29(4)40(42(49)45-23-30-14-7-6-8-15-30)46-41(48)36(28(2)3)22-39(47)38(44-25-33-24-43-37-21-12-11-20-35(33)37)27-50-26-32-18-13-17-31-16-9-10-19-34(31)32/h6-21,24,28-29,36,38-40,43-44,47H,5,22-23,25-27H2,1-4H3,(H,45,49)(H,46,48)/t29-,36-,38-,39-,40-/m0/s1
InChIKeyHXKCCZFWUPBFQT-BDDNBDIESA-N
MW676.90 g/mol
LogP6.87
Rot. Bonds18

About (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide

(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide (PubChem CID 70295093) has the molecular formula C42H52N4O4 and a molecular weight of 676.90 g/mol. Its IUPAC name is (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide
PubChem CID70295093
Molecular FormulaC42H52N4O4
Molecular Weight676.90 g/mol
Exact Mass676.40
IUPAC Name(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1cccc2ccccc12)NCc1c[nH]c2ccccc12)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C42H52N4O4/c1-5-29(4)40(42(49)45-23-30-14-7-6-8-15-30)46-41(48)36(28(2)3)22-39(47)38(44-25-33-24-43-37-21-12-11-20-35(33)37)27-50-26-32-18-13-17-31-16-9-10-19-34(31)32/h6-21,24,28-29,36,38-40,43-44,47H,5,22-23,25-27H2,1-4H3,(H,45,49)(H,46,48)/t29-,36-,38-,39-,40-/m0/s1
InChIKeyHXKCCZFWUPBFQT-BDDNBDIESA-N
XLogP6.87
TPSA115.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide with MolForge

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Related Compounds

N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
CID 25032398
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
CID 70293537
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
CID 102504419
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19949801
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 91142794
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19945967
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 19948608
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide (CID 70295093) is (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1cccc2ccccc12)NCc1c[nH]c2ccccc12)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide?
The InChIKey is HXKCCZFWUPBFQT-BDDNBDIESA-N. The full InChI is InChI=1S/C42H52N4O4/c1-5-29(4)40(42(49)45-23-30-14-7-6-8-15-30)46-41(48)36(28(2)3)22-39(47)38(44-25-33-24-43-37-21-12-11-20-35(33)37)27-50-26-32-18-13-17-31-16-9-10-19-34(31)32/h6-21,24,28-29,36,38-40,43-44,47H,5,22-23,25-27H2,1-4H3,(H,45,49)(H,46,48)/t29-,36-,38-,39-,40-/m0/s1.
What are the key properties of (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide?
(2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide has a molecular weight of 676.90 g/mol, XLogP of 6.87, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-(1H-indol-3-ylmethylamino)-6-(naphthalen-1-ylmethoxy)-2-propan-2-ylhexanamide is sourced from PubChem (CID 70295093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).