benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate

C58H80N8O6 — CID 143330235

IUPACbenzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1cccc2c(CC(C)(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CNC3Cc4ccccc4C3)cccc12)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C58H80N8O6/c1-38(59-8)52(67)62-50(57(3,4)5)54(69)66-30-18-26-47(66)36-64(56(71)72-37-40-19-11-10-12-20-40)35-44-24-16-27-48-43(23-15-28-49(44)48)33-58(6,7)51(63-53(68)39(2)60-9)55(70)65-29-17-25-46(65)34-61-45-31-41-21-13-14-22-42(41)32-45/h10-16,19-24,27-28,38-39,45-47,50-51,59-61H,17-18,25-26,29-37H2,1-9H3,(H,62,67)(H,63,68)/t38-,39-,46-,47-,50+,51+/m0/s1
InChIKeyJWAYQOZPNZBKMY-OAQZQGCISA-N
MW985.33 g/mol
LogP6.52
Rot. Bonds20

About benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate

benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 143330235) has the molecular formula C58H80N8O6 and a molecular weight of 985.33 g/mol. Its IUPAC name is benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID143330235
Molecular FormulaC58H80N8O6
Molecular Weight985.33 g/mol
Exact Mass984.62
IUPAC Namebenzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1cccc2c(CC(C)(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CNC3Cc4ccccc4C3)cccc12)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C58H80N8O6/c1-38(59-8)52(67)62-50(57(3,4)5)54(69)66-30-18-26-47(66)36-64(56(71)72-37-40-19-11-10-12-20-40)35-44-24-16-27-48-43(23-15-28-49(44)48)33-58(6,7)51(63-53(68)39(2)60-9)55(70)65-29-17-25-46(65)34-61-45-31-41-21-13-14-22-42(41)32-45/h10-16,19-24,27-28,38-39,45-47,50-51,59-61H,17-18,25-26,29-37H2,1-9H3,(H,62,67)(H,63,68)/t38-,39-,46-,47-,50+,51+/m0/s1
InChIKeyJWAYQOZPNZBKMY-OAQZQGCISA-N
XLogP6.52
TPSA164.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.33
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate (CID 143330235) is benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1cccc2c(CC(C)(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CNC3Cc4ccccc4C3)cccc12)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is JWAYQOZPNZBKMY-OAQZQGCISA-N. The full InChI is InChI=1S/C58H80N8O6/c1-38(59-8)52(67)62-50(57(3,4)5)54(69)66-30-18-26-47(66)36-64(56(71)72-37-40-19-11-10-12-20-40)35-44-24-16-27-48-43(23-15-28-49(44)48)33-58(6,7)51(63-53(68)39(2)60-9)55(70)65-29-17-25-46(65)34-61-45-31-41-21-13-14-22-42(41)32-45/h10-16,19-24,27-28,38-39,45-47,50-51,59-61H,17-18,25-26,29-37H2,1-9H3,(H,62,67)(H,63,68)/t38-,39-,46-,47-,50+,51+/m0/s1.
What are the key properties of benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate?
benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 985.33 g/mol, XLogP of 6.52, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[(3S)-4-[(2S)-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]naphthalen-1-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 143330235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).