N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide

C36H47N5O3S — CID 163511650

IUPACN-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)CC1CCCN1C(=O)CNc1ccncc1)C(OC(C)C)=C1CC1
InChIInChI=1S/C36H47N5O3S/c1-26(2)44-36(28-13-14-28)33(17-21-45-3)39-34(42)25-40(23-29-10-6-9-27-8-4-5-12-32(27)29)24-31-11-7-20-41(31)35(43)22-38-30-15-18-37-19-16-30/h4-6,8-10,12,15-16,18-19,26,31,33H,7,11,13-14,17,20-25H2,1-3H3,(H,37,38)(H,39,42)/t31?,33-/m0/s1
InChIKeyDDEQUXRSWAATBM-STJUJJKNSA-N
MW629.87 g/mol
LogP5.85
Rot. Bonds16

About N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide

N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide (PubChem CID 163511650) has the molecular formula C36H47N5O3S and a molecular weight of 629.87 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide
PubChem CID163511650
Molecular FormulaC36H47N5O3S
Molecular Weight629.87 g/mol
Exact Mass629.34
IUPAC NameN-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)CC1CCCN1C(=O)CNc1ccncc1)C(OC(C)C)=C1CC1
InChIInChI=1S/C36H47N5O3S/c1-26(2)44-36(28-13-14-28)33(17-21-45-3)39-34(42)25-40(23-29-10-6-9-27-8-4-5-12-32(27)29)24-31-11-7-20-41(31)35(43)22-38-30-15-18-37-19-16-30/h4-6,8-10,12,15-16,18-19,26,31,33H,7,11,13-14,17,20-25H2,1-3H3,(H,37,38)(H,39,42)/t31?,33-/m0/s1
InChIKeyDDEQUXRSWAATBM-STJUJJKNSA-N
XLogP5.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide?
The IUPAC name of N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide (CID 163511650) is N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide.
What is the SMILES notation for N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide?
The canonical SMILES for N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)CC1CCCN1C(=O)CNc1ccncc1)C(OC(C)C)=C1CC1.
What is the InChIKey of N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide?
The InChIKey is DDEQUXRSWAATBM-STJUJJKNSA-N. The full InChI is InChI=1S/C36H47N5O3S/c1-26(2)44-36(28-13-14-28)33(17-21-45-3)39-34(42)25-40(23-29-10-6-9-27-8-4-5-12-32(27)29)24-31-11-7-20-41(31)35(43)22-38-30-15-18-37-19-16-30/h4-6,8-10,12,15-16,18-19,26,31,33H,7,11,13-14,17,20-25H2,1-3H3,(H,37,38)(H,39,42)/t31?,33-/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide?
N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide has a molecular weight of 629.87 g/mol, XLogP of 5.85, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropylidene-4-methylsulfanyl-1-propan-2-yloxybutan-2-yl]-2-[naphthalen-1-ylmethyl-[[1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 163511650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).