[(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C25H35N5O6 — CID 138470781

About [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 138470781) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138470781
• Molecular Formula: C25H35N5O6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)O)C(=O)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(N)=O
• InChI: InChI=1S/C25H35N5O6/c1-5-14(4)20(30-23(33)19(10-13(2)3)29-25(35)36)21(31)24(34)28-18(22(26)32)12-16-11-15-8-6-7-9-17(15)27-16/h6-9,11,13-14,18-20,27,29H,5,10,12H2,1-4H3,(H2,26,32)(H,28,34)(H,30,33)(H,35,36)/t14-,18-,19-,20?/m0/s1
• InChIKey: IQCXRGREZGGKLE-WECQAWFGSA-N
• XLogP: 1.46
• TPSA: 183.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 138470781) is [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)O)C(=O)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(N)=O.

What is the InChIKey of [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is IQCXRGREZGGKLE-WECQAWFGSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-5-14(4)20(30-23(33)19(10-13(2)3)29-25(35)36)21(31)24(34)28-18(22(26)32)12-16-11-15-8-6-7-9-17(15)27-16/h6-9,11,13-14,18-20,27,29H,5,10,12H2,1-4H3,(H2,26,32)(H,28,34)(H,30,33)(H,35,36)/t14-,18-,19-,20?/m0/s1.

What are the key properties of [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

[(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 501.58 g/mol, XLogP of 1.46, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138470781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).