methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C49H60N6O10 — CID 10819515

About methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 10819515) has the molecular formula C49H60N6O10 and a molecular weight of 893.05 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 10819515
• Molecular Formula: C49H60N6O10
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.44
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)CN(NC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C49H60N6O10/c1-7-33(2)42(44(58)50-38(28-34-20-12-8-13-21-34)43(57)51-40(46(60)63-6)30-36-24-16-10-17-25-36)53-41(56)31-55(54-48(62)64-32-37-26-18-11-19-27-37)45(59)39(29-35-22-14-9-15-23-35)52-47(61)65-49(3,4)5/h8-27,33,38-40,42H,7,28-32H2,1-6H3,(H,50,58)(H,51,57)(H,52,61)(H,53,56)(H,54,62)/t33-,38-,39-,40-,42-/m0/s1
• InChIKey: UQNBUIZHEVPXAG-KQXFCNKKSA-N
• XLogP: 4.95
• TPSA: 210.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 10819515) is methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(=O)CN(NC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is UQNBUIZHEVPXAG-KQXFCNKKSA-N. The full InChI is InChI=1S/C49H60N6O10/c1-7-33(2)42(44(58)50-38(28-34-20-12-8-13-21-34)43(57)51-40(46(60)63-6)30-36-24-16-10-17-25-36)53-41(56)31-55(54-48(62)64-32-37-26-18-11-19-27-37)45(59)39(29-35-22-14-9-15-23-35)52-47(61)65-49(3,4)5/h8-27,33,38-40,42H,7,28-32H2,1-6H3,(H,50,58)(H,51,57)(H,52,61)(H,53,56)(H,54,62)/t33-,38-,39-,40-,42-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 893.05 g/mol, XLogP of 4.95, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).