(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide

C25H30N6O3 — CID 71042438

IUPAC(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H30N6O3/c1-15(17-8-4-3-5-9-17)16(2)28-23(32)22-12-18(26)13-31(22)25(34)29-20-14-30(24(27)33)21-11-7-6-10-19(20)21/h3-11,14-16,18,22H,12-13,26H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t15-,16?,18+,22+/m1/s1
InChIKeyMQGWHAYYXMIMHJ-AKHYNKDLSA-N
MW462.55 g/mol
LogP2.81
Rot. Bonds5

About (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 71042438) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID71042438
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H30N6O3/c1-15(17-8-4-3-5-9-17)16(2)28-23(32)22-12-18(26)13-31(22)25(34)29-20-14-30(24(27)33)21-11-7-6-10-19(20)21/h3-11,14-16,18,22H,12-13,26H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t15-,16?,18+,22+/m1/s1
InChIKeyMQGWHAYYXMIMHJ-AKHYNKDLSA-N
XLogP2.81
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide (CID 71042438) is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide is CC(NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is MQGWHAYYXMIMHJ-AKHYNKDLSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-15(17-8-4-3-5-9-17)16(2)28-23(32)22-12-18(26)13-31(22)25(34)29-20-14-30(24(27)33)21-11-7-6-10-19(20)21/h3-11,14-16,18,22H,12-13,26H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t15-,16?,18+,22+/m1/s1.
What are the key properties of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).