benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C41H51N5O6 — CID 70428700

IUPACbenzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCC(C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1ccncc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H51N5O6/c1-5-28(4)43-38(48)25-37(47)34(22-27(2)3)44-39(49)35(23-29-18-20-42-21-19-29)45-40(50)36(46-41(51)52-26-30-12-7-6-8-13-30)24-32-16-11-15-31-14-9-10-17-33(31)32/h6-21,27-28,34-37,47H,5,22-26H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28?,34-,35?,36-,37-/m0/s1
InChIKeyMLKZJZCRNHXIPJ-IEVLHDFISA-N
MW709.89 g/mol
LogP5.00
Rot. Bonds18

About benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70428700) has the molecular formula C41H51N5O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID70428700
Molecular FormulaC41H51N5O6
Molecular Weight709.89 g/mol
Exact Mass709.38
IUPAC Namebenzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCC(C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1ccncc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H51N5O6/c1-5-28(4)43-38(48)25-37(47)34(22-27(2)3)44-39(49)35(23-29-18-20-42-21-19-29)45-40(50)36(46-41(51)52-26-30-12-7-6-8-13-30)24-32-16-11-15-31-14-9-10-17-33(31)32/h6-21,27-28,34-37,47H,5,22-26H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28?,34-,35?,36-,37-/m0/s1
InChIKeyMLKZJZCRNHXIPJ-IEVLHDFISA-N
XLogP5.00
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.89
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429284
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-[ethyl(2-methylbutyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429522
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]heptanoate
CID 70429583
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429547
benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428838
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70428700) is benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCC(C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1ccncc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is MLKZJZCRNHXIPJ-IEVLHDFISA-N. The full InChI is InChI=1S/C41H51N5O6/c1-5-28(4)43-38(48)25-37(47)34(22-27(2)3)44-39(49)35(23-29-18-20-42-21-19-29)45-40(50)36(46-41(51)52-26-30-12-7-6-8-13-30)24-32-16-11-15-31-14-9-10-17-33(31)32/h6-21,27-28,34-37,47H,5,22-26H2,1-4H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28?,34-,35?,36-,37-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 709.89 g/mol, XLogP of 5.00, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70428700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).