[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate

C73H113F3N12O15 — CID 118669795

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate (PubChem CID 118669795) has the molecular formula C73H113F3N12O15 and a molecular weight of 1455.77 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate
• PubChem CID: 118669795
• Molecular Formula: C73H113F3N12O15
• Molecular Weight: 1455.77 g/mol
• Exact Mass: 1454.84
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C73H113F3N12O15/c1-15-46(8)63(54(101-13)41-59(92)87-40-24-28-53(87)65(102-14)47(9)66(94)80-48(10)64(93)50-25-18-16-19-26-50)86(12)70(98)61(44(4)5)84-69(97)62(45(6)7)85(11)56(89)30-23-38-79-72(100)103-42-49-31-33-51(34-32-49)81-67(95)52(27-22-37-78-71(77)99)82-68(96)60(43(2)3)83-55(73(74,75)76)29-20-17-21-39-88-57(90)35-36-58(88)91/h16,18-19,25-26,31-36,43-48,52-55,60-65,83,93H,15,17,20-24,27-30,37-42H2,1-14H3,(H,79,100)(H,80,94)(H,81,95)(H,82,96)(H,84,97)(H3,77,78,99)/t46-,47+,48+,52-,53-,54+,55-,60-,61-,62-,63-,64+,65+/m0/s1
• InChIKey: FUMLHWTYTRMZDZ-ADYWYZKESA-N
• XLogP: 6.38
• TPSA: 358.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate (CID 118669795) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate?

The InChIKey is FUMLHWTYTRMZDZ-ADYWYZKESA-N. The full InChI is InChI=1S/C73H113F3N12O15/c1-15-46(8)63(54(101-13)41-59(92)87-40-24-28-53(87)65(102-14)47(9)66(94)80-48(10)64(93)50-25-18-16-19-26-50)86(12)70(98)61(44(4)5)84-69(97)62(45(6)7)85(11)56(89)30-23-38-79-72(100)103-42-49-31-33-51(34-32-49)81-67(95)52(27-22-37-78-71(77)99)82-68(96)60(43(2)3)83-55(73(74,75)76)29-20-17-21-39-88-57(90)35-36-58(88)91/h16,18-19,25-26,31-36,43-48,52-55,60-65,83,93H,15,17,20-24,27-30,37-42H2,1-14H3,(H,79,100)(H,80,94)(H,81,95)(H,82,96)(H,84,97)(H3,77,78,99)/t46-,47+,48+,52-,53-,54+,55-,60-,61-,62-,63-,64+,65+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate has a molecular weight of 1455.77 g/mol, XLogP of 6.38, 43 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 118669795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).