benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C49H63N7O6 — CID 57238444

IUPACbenzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CC[C@H](O)C(NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C49H63N7O6/c1-34(2)21-22-44(57)45(47(59)51-26-23-36-24-27-54(28-25-36)30-37-13-6-4-7-14-37)53-46(58)42(52-49(61)62-32-38-15-8-5-9-16-38)29-40-31-55(48(60)35(3)50)33-56(40)43-20-12-18-39-17-10-11-19-41(39)43/h4-20,31,34-36,42,44-45,57H,21-30,32-33,50H2,1-3H3,(H,51,59)(H,52,61)(H,53,58)/t35-,42-,44-,45?/m0/s1
InChIKeyMNBDANGMLIMJGP-FSOVIHSRSA-N
MW846.09 g/mol
LogP6.02
Rot. Bonds19

About benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57238444) has the molecular formula C49H63N7O6 and a molecular weight of 846.09 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID57238444
Molecular FormulaC49H63N7O6
Molecular Weight846.09 g/mol
Exact Mass845.48
IUPAC Namebenzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CC[C@H](O)C(NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C49H63N7O6/c1-34(2)21-22-44(57)45(47(59)51-26-23-36-24-27-54(28-25-36)30-37-13-6-4-7-14-37)53-46(58)42(52-49(61)62-32-38-15-8-5-9-16-38)29-40-31-55(48(60)35(3)50)33-56(40)43-20-12-18-39-17-10-11-19-41(39)43/h4-20,31,34-36,42,44-45,57H,21-30,32-33,50H2,1-3H3,(H,51,59)(H,52,61)(H,53,58)/t35-,42-,44-,45?/m0/s1
InChIKeyMNBDANGMLIMJGP-FSOVIHSRSA-N
XLogP6.02
TPSA169.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 57238444) is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)CC[C@H](O)C(NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MNBDANGMLIMJGP-FSOVIHSRSA-N. The full InChI is InChI=1S/C49H63N7O6/c1-34(2)21-22-44(57)45(47(59)51-26-23-36-24-27-54(28-25-36)30-37-13-6-4-7-14-37)53-46(58)42(52-49(61)62-32-38-15-8-5-9-16-38)29-40-31-55(48(60)35(3)50)33-56(40)43-20-12-18-39-17-10-11-19-41(39)43/h4-20,31,34-36,42,44-45,57H,21-30,32-33,50H2,1-3H3,(H,51,59)(H,52,61)(H,53,58)/t35-,42-,44-,45?/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 846.09 g/mol, XLogP of 6.02, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57238444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).