benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H41N5O7 — CID 70469891

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70469891) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70469891
• Molecular Formula: C26H41N5O7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.30
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)N[C@@H](C)C(=O)NC(=O)CNCCO)C(C)C
• InChI: InChI=1S/C26H41N5O7/c1-16(2)13-20(29-26(37)38-15-19-9-7-6-8-10-19)24(35)31-22(17(3)4)25(36)28-18(5)23(34)30-21(33)14-27-11-12-32/h6-10,16-18,20,22,27,32H,11-15H2,1-5H3,(H,28,36)(H,29,37)(H,31,35)(H,30,33,34)/t18-,20-,22?/m0/s1
• InChIKey: GYIGQHNHMVBSOG-LCODYBDSSA-N
• XLogP: 0.20
• TPSA: 174.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70469891) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)N[C@@H](C)C(=O)NC(=O)CNCCO)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GYIGQHNHMVBSOG-LCODYBDSSA-N. The full InChI is InChI=1S/C26H41N5O7/c1-16(2)13-20(29-26(37)38-15-19-9-7-6-8-10-19)24(35)31-22(17(3)4)25(36)28-18(5)23(34)30-21(33)14-27-11-12-32/h6-10,16-18,20,22,27,32H,11-15H2,1-5H3,(H,28,36)(H,29,37)(H,31,35)(H,30,33,34)/t18-,20-,22?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.64 g/mol, XLogP of 0.20, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70469891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).