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

C26H39N5O8 — CID 138470729

About [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 138470729) has the molecular formula C26H39N5O8 and a molecular weight of 549.63 g/mol. Its IUPAC name is [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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: 138470729
• Molecular Formula: C26H39N5O8
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.28
• IUPAC Name: [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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)N[C@@H](Cc1ccc(OC)cc1)C(N)=O
• InChI: InChI=1S/C26H39N5O8/c1-6-15(4)21(31-24(35)19(11-14(2)3)30-26(37)38)22(33)25(36)28-13-20(32)29-18(23(27)34)12-16-7-9-17(39-5)10-8-16/h7-10,14-15,18-19,21,30H,6,11-13H2,1-5H3,(H2,27,34)(H,28,36)(H,29,32)(H,31,35)(H,37,38)/t15-,18-,19-,21?/m0/s1
• InChIKey: INPRNJCRRKBFOY-MKBFOZKYSA-N
• XLogP: 0.11
• TPSA: 206.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 138470729) is [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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)N[C@@H](Cc1ccc(OC)cc1)C(N)=O.

What is the InChIKey of [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 INPRNJCRRKBFOY-MKBFOZKYSA-N. The full InChI is InChI=1S/C26H39N5O8/c1-6-15(4)21(31-24(35)19(11-14(2)3)30-26(37)38)22(33)25(36)28-13-20(32)29-18(23(27)34)12-16-7-9-17(39-5)10-8-16/h7-10,14-15,18-19,21,30H,6,11-13H2,1-5H3,(H2,27,34)(H,28,36)(H,29,32)(H,31,35)(H,37,38)/t15-,18-,19-,21?/m0/s1.

What are the key properties of [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 549.63 g/mol, XLogP of 0.11, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4S)-1-[[2-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 138470729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).