benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C45H55N5O6 — CID 70493713

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCC(C)CNC(=O)CC(O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C45H55N5O6/c1-5-29(3)26-47-41(52)25-40(51)42(30(4)6-2)50-44(54)38(24-34-27-46-37-22-13-12-21-36(34)37)48-43(53)39(49-45(55)56-28-31-15-8-7-9-16-31)23-33-19-14-18-32-17-10-11-20-35(32)33/h7-22,27,29-30,38-40,42,46,51H,5-6,23-26,28H2,1-4H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)/t29?,30?,38-,39-,40?,42?/m0/s1
InChIKeyCNVUNFNEQBOZKH-FQYCVHTOSA-N
MW761.96 g/mol
LogP6.33
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70493713) has the molecular formula C45H55N5O6 and a molecular weight of 761.96 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID70493713
Molecular FormulaC45H55N5O6
Molecular Weight761.96 g/mol
Exact Mass761.42
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCC(C)CNC(=O)CC(O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C45H55N5O6/c1-5-29(3)26-47-41(52)25-40(51)42(30(4)6-2)50-44(54)38(24-34-27-46-37-22-13-12-21-36(34)37)48-43(53)39(49-45(55)56-28-31-15-8-7-9-16-31)23-33-19-14-18-32-17-10-11-20-35(32)33/h7-22,27,29-30,38-40,42,46,51H,5-6,23-26,28H2,1-4H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)/t29?,30?,38-,39-,40?,42?/m0/s1
InChIKeyCNVUNFNEQBOZKH-FQYCVHTOSA-N
XLogP6.33
TPSA161.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.96
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429321
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-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 70428139
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70493713) is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCC(C)CNC(=O)CC(O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is CNVUNFNEQBOZKH-FQYCVHTOSA-N. The full InChI is InChI=1S/C45H55N5O6/c1-5-29(3)26-47-41(52)25-40(51)42(30(4)6-2)50-44(54)38(24-34-27-46-37-22-13-12-21-36(34)37)48-43(53)39(49-45(55)56-28-31-15-8-7-9-16-31)23-33-19-14-18-32-17-10-11-20-35(32)33/h7-22,27,29-30,38-40,42,46,51H,5-6,23-26,28H2,1-4H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)/t29?,30?,38-,39-,40?,42?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 761.96 g/mol, XLogP of 6.33, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-5-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70493713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).