N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 3829234) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID	3829234
Molecular Formula	C29H34N6O4S
Molecular Weight	562.70 g/mol
Exact Mass	562.24
IUPAC Name	N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILES	CSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)N(C(=O)C=C(C)C)C2)c1
InChI	InChI=1S/C29H34N6O4S/c1-17(2)11-26(36)35-16-20(33-29(39)32-19-7-6-8-21(13-19)40-3)14-25(35)28(38)34-24(27(30)37)12-18-15-31-23-10-5-4-9-22(18)23/h4-11,13,15,20,24-25,31H,12,14,16H2,1-3H3,(H2,30,37)(H,34,38)(H2,32,33,39)
InChIKey	VWMXIQGHTIEPIT-UHFFFAOYSA-N
XLogP	3.16
TPSA	149.42 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 3829234) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)NC2CC(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)N(C(=O)C=C(C)C)C2)c1.

What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The InChIKey is VWMXIQGHTIEPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-17(2)11-26(36)35-16-20(33-29(39)32-19-7-6-8-21(13-19)40-3)14-25(35)28(38)34-24(27(30)37)12-18-15-31-23-10-5-4-9-22(18)23/h4-11,13,15,20,24-25,31H,12,14,16H2,1-3H3,(H2,30,37)(H,34,38)(H2,32,33,39).

What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).