(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide

C31H42N6O5 — CID 67075017

IUPAC(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccncc1
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)23(4)37(20-26-13-10-12-25-11-8-9-14-27(25)26)29(39)22(3)34-28(38)21-36(5)35-31(40)33-19-24-15-17-32-18-16-24/h8-18,22-23,30H,6-7,19-21H2,1-5H3,(H,34,38)(H2,33,35,40)/t22-,23-/m0/s1
InChIKeyIUVIERACAMHXQA-GOTSBHOMSA-N
MW578.71 g/mol
LogP3.20
Rot. Bonds15

About (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67075017) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide
PubChem CID67075017
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccncc1
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)23(4)37(20-26-13-10-12-25-11-8-9-14-27(25)26)29(39)22(3)34-28(38)21-36(5)35-31(40)33-19-24-15-17-32-18-16-24/h8-18,22-23,30H,6-7,19-21H2,1-5H3,(H,34,38)(H2,33,35,40)/t22-,23-/m0/s1
InChIKeyIUVIERACAMHXQA-GOTSBHOMSA-N
XLogP3.20
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide (CID 67075017) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccncc1.
What is the InChIKey of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide?
The InChIKey is IUVIERACAMHXQA-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)23(4)37(20-26-13-10-12-25-11-8-9-14-27(25)26)29(39)22(3)34-28(38)21-36(5)35-31(40)33-19-24-15-17-32-18-16-24/h8-18,22-23,30H,6-7,19-21H2,1-5H3,(H,34,38)(H2,33,35,40)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide?
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 578.71 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67075017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).