tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

C52H81N9O10S — CID 140768857

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 140768857) has the molecular formula C52H81N9O10S and a molecular weight of 1024.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 140768857
• Molecular Formula: C52H81N9O10S
• Molecular Weight: 1024.34 g/mol
• Exact Mass: 1023.58
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C2(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](N)C(C)C)CC2)cc1
• InChI: InChI=1S/C52H81N9O10S/c1-31(2)38(60(14)46(66)40(49(6,7)8)57-45(65)41(61(15)48(68)71-50(9,10)11)51(12,13)34-20-17-16-18-21-34)30-33(5)42(62)59-72(69,70)36-25-23-35(24-26-36)52(27-28-52)58-43(63)37(22-19-29-55-47(54)67)56-44(64)39(53)32(3)4/h16-18,20-21,23-26,30-32,37-41H,19,22,27-29,53H2,1-15H3,(H,56,64)(H,57,65)(H,58,63)(H,59,62)(H3,54,55,67)/b33-30+/t37-,38-,39-,40-,41-/m1/s1
• InChIKey: AOIZBTINZKLYST-FVODMQIASA-N
• XLogP: 4.69
• TPSA: 281.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.34
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (CID 140768857) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C2(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](N)C(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The InChIKey is AOIZBTINZKLYST-FVODMQIASA-N. The full InChI is InChI=1S/C52H81N9O10S/c1-31(2)38(60(14)46(66)40(49(6,7)8)57-45(65)41(61(15)48(68)71-50(9,10)11)51(12,13)34-20-17-16-18-21-34)30-33(5)42(62)59-72(69,70)36-25-23-35(24-26-36)52(27-28-52)58-43(63)37(22-19-29-55-47(54)67)56-44(64)39(53)32(3)4/h16-18,20-21,23-26,30-32,37-41H,19,22,27-29,53H2,1-15H3,(H,56,64)(H,57,65)(H,58,63)(H,59,62)(H3,54,55,67)/b33-30+/t37-,38-,39-,40-,41-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 1024.34 g/mol, XLogP of 4.69, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 140768857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).