(3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

C31H43N5O6 — CID 140659071

About (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

(3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (PubChem CID 140659071) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• PubChem CID: 140659071
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2cc[nH]c2c1)(C(N)=O)[C@H](CC1CCCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H43N5O6/c1-20(34-26(37)18-36-11-13-41-14-12-36)28(39)35-31(29(32)40,17-22-7-8-23-9-10-33-25(23)16-22)24(15-21-5-3-4-6-21)27(38)30(2)19-42-30/h7-10,16,20-21,24,33H,3-6,11-15,17-19H2,1-2H3,(H2,32,40)(H,34,37)(H,35,39)/t20-,24+,30+,31?/m0/s1
• InChIKey: IMTHMESKJHMFIR-VPHQESRDSA-N
• XLogP: 1.44
• TPSA: 159.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The IUPAC name of (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (CID 140659071) is (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

What is the SMILES notation for (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The canonical SMILES for (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2cc[nH]c2c1)(C(N)=O)[C@H](CC1CCCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The InChIKey is IMTHMESKJHMFIR-VPHQESRDSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-20(34-26(37)18-36-11-13-41-14-12-36)28(39)35-31(29(32)40,17-22-7-8-23-9-10-33-25(23)16-22)24(15-21-5-3-4-6-21)27(38)30(2)19-42-30/h7-10,16,20-21,24,33H,3-6,11-15,17-19H2,1-2H3,(H2,32,40)(H,34,37)(H,35,39)/t20-,24+,30+,31?/m0/s1.

What are the key properties of (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

(3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide has a molecular weight of 581.71 g/mol, XLogP of 1.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is sourced from PubChem (CID 140659071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).