[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C61H101N11O14S — CID 156674781

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 156674781) has the molecular formula C61H101N11O14S and a molecular weight of 1244.61 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 156674781
• Molecular Formula: C61H101N11O14S
• Molecular Weight: 1244.61 g/mol
• Exact Mass: 1243.73
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(S)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C61H101N11O14S/c1-15-38(9)52(44(84-13)32-47(74)71-31-21-23-43(71)53(85-14)39(10)54(76)63-16-2)69(11)59(81)50(36(5)6)68-57(79)51(37(7)8)70(12)61(83)86-34-40-25-27-41(28-26-40)65-55(77)42(22-20-29-64-60(62)82)66-56(78)49(35(3)4)67-46(73)24-18-17-19-30-72-48(75)33-45(87)58(72)80/h25-28,35-39,42-45,49-53,87H,15-24,29-34H2,1-14H3,(H,63,76)(H,65,77)(H,66,78)(H,67,73)(H,68,79)(H3,62,64,82)
• InChIKey: IKNIGTMNEPDFDG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 326.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 156674781) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(S)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is IKNIGTMNEPDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H101N11O14S/c1-15-38(9)52(44(84-13)32-47(74)71-31-21-23-43(71)53(85-14)39(10)54(76)63-16-2)69(11)59(81)50(36(5)6)68-57(79)51(37(7)8)70(12)61(83)86-34-40-25-27-41(28-26-40)65-55(77)42(22-20-29-64-60(62)82)66-56(78)49(35(3)4)67-46(73)24-18-17-19-30-72-48(75)33-45(87)58(72)80/h25-28,35-39,42-45,49-53,87H,15-24,29-34H2,1-14H3,(H,63,76)(H,65,77)(H,66,78)(H,67,73)(H,68,79)(H3,62,64,82).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1244.61 g/mol, XLogP of 4.11, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-(ethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 156674781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).