[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate

C66H100N12O15 — CID 138706252

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate (PubChem CID 138706252) has the molecular formula C66H100N12O15 and a molecular weight of 1301.59 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate
• PubChem CID: 138706252
• Molecular Formula: C66H100N12O15
• Molecular Weight: 1301.59 g/mol
• Exact Mass: 1300.74
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate
• 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)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)C2(N3C(=O)C=CC3=O)CNC2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C66H100N12O15/c1-15-40(8)55(48(91-13)33-51(81)77-32-20-24-47(77)57(92-14)41(9)58(83)70-42(10)56(82)44-21-17-16-18-22-44)75(11)62(87)53(38(4)5)73-61(86)54(39(6)7)76(12)65(90)93-34-43-25-27-45(28-26-43)71-59(84)46(23-19-31-69-64(67)89)72-60(85)52(37(2)3)74-63(88)66(35-68-36-66)78-49(79)29-30-50(78)80/h16-18,21-22,25-30,37-42,46-48,52-57,68,82H,15,19-20,23-24,31-36H2,1-14H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)(H,74,88)(H3,67,69,89)/t40-,41+,42+,46-,47-,48+,52-,53-,54-,55-,56+,57+/m0/s1
• InChIKey: ZNRHLFGDSUGXTF-JGBDAATASA-N
• XLogP: 2.86
• TPSA: 358.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.59
LogP ≤ 5	2.86
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-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate (CID 138706252) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate 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)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)C2(N3C(=O)C=CC3=O)CNC2)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate?

The InChIKey is ZNRHLFGDSUGXTF-JGBDAATASA-N. The full InChI is InChI=1S/C66H100N12O15/c1-15-40(8)55(48(91-13)33-51(81)77-32-20-24-47(77)57(92-14)41(9)58(83)70-42(10)56(82)44-21-17-16-18-22-44)75(11)62(87)53(38(4)5)73-61(86)54(39(6)7)76(12)65(90)93-34-43-25-27-45(28-26-43)71-59(84)46(23-19-31-69-64(67)89)72-60(85)52(37(2)3)74-63(88)66(35-68-36-66)78-49(79)29-30-50(78)80/h16-18,21-22,25-30,37-42,46-48,52-57,68,82H,15,19-20,23-24,31-36H2,1-14H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)(H,74,88)(H3,67,69,89)/t40-,41+,42+,46-,47-,48+,52-,53-,54-,55-,56+,57+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate has a molecular weight of 1301.59 g/mol, XLogP of 2.86, 34 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-[[3-(2,5-dioxopyrrol-1-yl)azetidine-3-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate is sourced from PubChem (CID 138706252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).