[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C37H54N8O13S — CID 118902763

About [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118902763) has the molecular formula C37H54N8O13S and a molecular weight of 850.95 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 118902763
• Molecular Formula: C37H54N8O13S
• Molecular Weight: 850.95 g/mol
• Exact Mass: 850.35
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(C)(=O)=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C37H54N8O13S/c1-23(2)30(43-32(47)29(44-59(6,54)55)10-7-8-20-40-35(50)58-37(3,4)5)33(48)42-28(11-9-21-39-34(38)49)31(46)41-25-14-12-24(13-15-25)22-56-36(51)57-27-18-16-26(17-19-27)45(52)53/h12-19,23,28-30,44H,7-11,20-22H2,1-6H3,(H,40,50)(H,41,46)(H,42,48)(H,43,47)(H3,38,39,49)/t28?,29-,30-/m0/s1
• InChIKey: SWAOTMYGDQQENK-WYMOGZRNSA-N
• XLogP: 2.94
• TPSA: 305.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.95
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118902763) is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(C)(=O)=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is SWAOTMYGDQQENK-WYMOGZRNSA-N. The full InChI is InChI=1S/C37H54N8O13S/c1-23(2)30(43-32(47)29(44-59(6,54)55)10-7-8-20-40-35(50)58-37(3,4)5)33(48)42-28(11-9-21-39-34(38)49)31(46)41-25-14-12-24(13-15-25)22-56-36(51)57-27-18-16-26(17-19-27)45(52)53/h12-19,23,28-30,44H,7-11,20-22H2,1-6H3,(H,40,50)(H,41,46)(H,42,48)(H,43,47)(H3,38,39,49)/t28?,29-,30-/m0/s1.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 850.95 g/mol, XLogP of 2.94, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).