(E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C62H96N10O12S — CID 144874021

About (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 144874021) has the molecular formula C62H96N10O12S and a molecular weight of 1205.57 g/mol. Its IUPAC name is (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 144874021
• Molecular Formula: C62H96N10O12S
• Molecular Weight: 1205.57 g/mol
• Exact Mass: 1204.69
• IUPAC Name: (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(CC)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)ccc1S(=O)(=O)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C62H96N10O12S/c1-18-41-33-43(66-54(77)44(26-23-31-65-58(63)81)67-55(78)50(39(5)6)68-47(73)34-62(15,19-2)37-84-36-60(11,12)35-72-48(74)29-30-49(72)75)27-28-46(41)85(82,83)70-53(76)40(7)32-45(38(3)4)71(17)57(80)52(59(8,9)10)69-56(79)51(64-16)61(13,14)42-24-21-20-22-25-42/h20-22,24-25,27-30,32-33,38-39,44-45,50-52,64H,18-19,23,26,31,34-37H2,1-17H3,(H,66,77)(H,67,78)(H,68,73)(H,69,79)(H,70,76)(H3,63,65,81)/b40-32+/t44-,45+,50-,51+,52+,62?/m0/s1
• InChIKey: HXUHTDWYOCTFKK-ACYDWDOISA-N
• XLogP: 5.37
• TPSA: 313.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 144874021) is (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(CC)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)ccc1S(=O)(=O)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is HXUHTDWYOCTFKK-ACYDWDOISA-N. The full InChI is InChI=1S/C62H96N10O12S/c1-18-41-33-43(66-54(77)44(26-23-31-65-58(63)81)67-55(78)50(39(5)6)68-47(73)34-62(15,19-2)37-84-36-60(11,12)35-72-48(74)29-30-49(72)75)27-28-46(41)85(82,83)70-53(76)40(7)32-45(38(3)4)71(17)57(80)52(59(8,9)10)69-56(79)51(64-16)61(13,14)42-24-21-20-22-25-42/h20-22,24-25,27-30,32-33,38-39,44-45,50-52,64H,18-19,23,26,31,34-37H2,1-17H3,(H,66,77)(H,67,78)(H,68,73)(H,69,79)(H,70,76)(H3,63,65,81)/b40-32+/t44-,45+,50-,51+,52+,62?/m0/s1.

What are the key properties of (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

(E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 1205.57 g/mol, XLogP of 5.37, 32 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 144874021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).