(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid

C20H29N5O3S — CID 167040160

About (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid

(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid (PubChem CID 167040160) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
• PubChem CID: 167040160
• Molecular Formula: C20H29N5O3S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.20
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
• SMILES: CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)S
• InChI: InChI=1S/C20H29N5O3S/c1-12(2)24-17(10-13-11-23-15-7-4-3-6-14(13)15)18(26)25-16(19(27)29)8-5-9-22-20(21)28/h3-4,6-7,11-12,16-17,23-24H,5,8-10H2,1-2H3,(H,25,26)(H,27,29)(H3,21,22,28)/t16-,17-/m0/s1
• InChIKey: KURINTOJTJLOEN-IRXDYDNUSA-N
• XLogP: 1.47
• TPSA: 129.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid (CID 167040160) is (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid is CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)S.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid?

The InChIKey is KURINTOJTJLOEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-12(2)24-17(10-13-11-23-15-7-4-3-6-14(13)15)18(26)25-16(19(27)29)8-5-9-22-20(21)28/h3-4,6-7,11-12,16-17,23-24H,5,8-10H2,1-2H3,(H,25,26)(H,27,29)(H3,21,22,28)/t16-,17-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid?

(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid has a molecular weight of 419.55 g/mol, XLogP of 1.47, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid is sourced from PubChem (CID 167040160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).