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

C27H38N6O7 — CID 138470873

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

[(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 138470873) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is [(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138470873
• Molecular Formula: C27H38N6O7
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.28
• IUPAC Name: [(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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)NCC(=O)NC(Cc1cc2ccccc2[nH]1)C(N)=O
• InChI: InChI=1S/C27H38N6O7/c1-5-15(4)22(33-25(37)20(10-14(2)3)32-27(39)40)23(35)26(38)29-13-21(34)31-19(24(28)36)12-17-11-16-8-6-7-9-18(16)30-17/h6-9,11,14-15,19-20,22,30,32H,5,10,12-13H2,1-4H3,(H2,28,36)(H,29,38)(H,31,34)(H,33,37)(H,39,40)/t15-,19?,20-,22?/m0/s1
• InChIKey: VKWKDEDNHKBTON-ULPLJGSFSA-N
• XLogP: 0.58
• TPSA: 212.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 138470873) is [(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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)NCC(=O)NC(Cc1cc2ccccc2[nH]1)C(N)=O.

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

The InChIKey is VKWKDEDNHKBTON-ULPLJGSFSA-N. The full InChI is InChI=1S/C27H38N6O7/c1-5-15(4)22(33-25(37)20(10-14(2)3)32-27(39)40)23(35)26(38)29-13-21(34)31-19(24(28)36)12-17-11-16-8-6-7-9-18(16)30-17/h6-9,11,14-15,19-20,22,30,32H,5,10,12-13H2,1-4H3,(H2,28,36)(H,29,38)(H,31,34)(H,33,37)(H,39,40)/t15-,19?,20-,22?/m0/s1.

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

[(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 558.64 g/mol, XLogP of 0.58, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138470873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).