[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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

C60H98N8O11 — CID 130441366

About [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 130441366) has the molecular formula C60H98N8O11 and a molecular weight of 1107.49 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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: 130441366
• Molecular Formula: C60H98N8O11
• Molecular Weight: 1107.49 g/mol
• Exact Mass: 1106.74
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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: CCCCCCc1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc2ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc2)C(C)C)cc1
• InChI: InChI=1S/C60H98N8O11/c1-15-17-18-19-23-43-25-29-45(30-26-43)53(70)42(10)63-56(72)41(9)54(78-14)47-24-21-34-68(47)49(69)35-48(77-13)52(39(7)16-2)66(11)58(74)50(37(3)4)65-57(73)51(38(5)6)67(12)60(76)79-36-44-27-31-46(32-28-44)64-55(71)40(8)22-20-33-62-59(61)75/h25-32,37-42,47-48,50-54,70H,15-24,33-36H2,1-14H3,(H,63,72)(H,64,71)(H,65,73)(H3,61,62,75)/t39-,40-,41+,42+,47-,48+,50-,51-,52-,53+,54+/m0/s1
• InChIKey: CKSTXBCDIJTVLL-MULMAUGRSA-N
• XLogP: 7.72
• TPSA: 251.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.49
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 130441366) is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 CCCCCCc1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc2ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc2)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 CKSTXBCDIJTVLL-MULMAUGRSA-N. The full InChI is InChI=1S/C60H98N8O11/c1-15-17-18-19-23-43-25-29-45(30-26-43)53(70)42(10)63-56(72)41(9)54(78-14)47-24-21-34-68(47)49(69)35-48(77-13)52(39(7)16-2)66(11)58(74)50(37(3)4)65-57(73)51(38(5)6)67(12)60(76)79-36-44-27-31-46(32-28-44)64-55(71)40(8)22-20-33-62-59(61)75/h25-32,37-42,47-48,50-54,70H,15-24,33-36H2,1-14H3,(H,63,72)(H,64,71)(H,65,73)(H3,61,62,75)/t39-,40-,41+,42+,47-,48+,50-,51-,52-,53+,54+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 1107.49 g/mol, XLogP of 7.72, 33 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-(4-hexylphenyl)-1-hydroxypropan-2-yl]amino]-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 130441366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).