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

C44H57N5O6 — CID 70429522

IUPACbenzyl 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
SMILESCCC(C)CN(CC)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1ccncc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H57N5O6/c1-6-31(5)28-49(7-2)41(51)27-40(50)37(24-30(3)4)46-42(52)38(25-32-20-22-45-23-21-32)47-43(53)39(48-44(54)55-29-33-14-9-8-10-15-33)26-35-18-13-17-34-16-11-12-19-36(34)35/h8-23,30-31,37-40,50H,6-7,24-29H2,1-5H3,(H,46,52)(H,47,53)(H,48,54)/t31?,37-,38?,39-,40-/m0/s1
InChIKeyIQEGVWPNXLVYHV-QMHMTYANSA-N
MW751.97 g/mol
LogP5.98
Rot. Bonds20

About 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

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 (PubChem CID 70429522) has the molecular formula C44H57N5O6 and a molecular weight of 751.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID70429522
Molecular FormulaC44H57N5O6
Molecular Weight751.97 g/mol
Exact Mass751.43
IUPAC Namebenzyl 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
SMILESCCC(C)CN(CC)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1ccncc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H57N5O6/c1-6-31(5)28-49(7-2)41(51)27-40(50)37(24-30(3)4)46-42(52)38(25-32-20-22-45-23-21-32)47-43(53)39(48-44(54)55-29-33-14-9-8-10-15-33)26-35-18-13-17-34-16-11-12-19-36(34)35/h8-23,30-31,37-40,50H,6-7,24-29H2,1-5H3,(H,46,52)(H,47,53)(H,48,54)/t31?,37-,38?,39-,40-/m0/s1
InChIKeyIQEGVWPNXLVYHV-QMHMTYANSA-N
XLogP5.98
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
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
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
CID 70427880
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)CN(CC)C(=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-[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?
The InChIKey is IQEGVWPNXLVYHV-QMHMTYANSA-N. The full InChI is InChI=1S/C44H57N5O6/c1-6-31(5)28-49(7-2)41(51)27-40(50)37(24-30(3)4)46-42(52)38(25-32-20-22-45-23-21-32)47-43(53)39(48-44(54)55-29-33-14-9-8-10-15-33)26-35-18-13-17-34-16-11-12-19-36(34)35/h8-23,30-31,37-40,50H,6-7,24-29H2,1-5H3,(H,46,52)(H,47,53)(H,48,54)/t31?,37-,38?,39-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 751.97 g/mol, XLogP of 5.98, 20 rotatable bonds, 4 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-[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 is sourced from PubChem (CID 70429522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).