(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide

C46H55N7O6 — CID 67075408

IUPAC(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
SMILESCCNC(=O)NN(C)CC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC
InChIInChI=1S/C46H55N7O6/c1-6-47-45(57)51-52(5)32-41(55)49-39(43(56)53(33(4)44(58-7-2)59-8-3)31-35-21-18-20-34-22-19-29-48-42(34)35)30-40(54)50-46(36-23-12-9-13-24-36,37-25-14-10-15-26-37)38-27-16-11-17-28-38/h9-29,33,39,44H,6-8,30-32H2,1-5H3,(H,49,55)(H,50,54)(H2,47,51,57)/t33-,39-/m0/s1
InChIKeyLZZBFFSJUSXENQ-AJCPBJRWSA-N
MW801.99 g/mol
LogP5.50
Rot. Bonds20

About (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide (PubChem CID 67075408) has the molecular formula C46H55N7O6 and a molecular weight of 801.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
PubChem CID67075408
Molecular FormulaC46H55N7O6
Molecular Weight801.99 g/mol
Exact Mass801.42
IUPAC Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
SMILESCCNC(=O)NN(C)CC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC
InChIInChI=1S/C46H55N7O6/c1-6-47-45(57)51-52(5)32-41(55)49-39(43(56)53(33(4)44(58-7-2)59-8-3)31-35-21-18-20-34-22-19-29-48-42(34)35)30-40(54)50-46(36-23-12-9-13-24-36,37-25-14-10-15-26-37)38-27-16-11-17-28-38/h9-29,33,39,44H,6-8,30-32H2,1-5H3,(H,49,55)(H,50,54)(H2,47,51,57)/t33-,39-/m0/s1
InChIKeyLZZBFFSJUSXENQ-AJCPBJRWSA-N
XLogP5.50
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide (CID 67075408) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide is CCNC(=O)NN(C)CC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC.
What is the InChIKey of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The InChIKey is LZZBFFSJUSXENQ-AJCPBJRWSA-N. The full InChI is InChI=1S/C46H55N7O6/c1-6-47-45(57)51-52(5)32-41(55)49-39(43(56)53(33(4)44(58-7-2)59-8-3)31-35-21-18-20-34-22-19-29-48-42(34)35)30-40(54)50-46(36-23-12-9-13-24-36,37-25-14-10-15-26-37)38-27-16-11-17-28-38/h9-29,33,39,44H,6-8,30-32H2,1-5H3,(H,49,55)(H,50,54)(H2,47,51,57)/t33-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide has a molecular weight of 801.99 g/mol, XLogP of 5.50, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide is sourced from PubChem (CID 67075408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).