[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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

C70H114N14O15 — CID 155207042

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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 155207042) has the molecular formula C70H114N14O15 and a molecular weight of 1391.76 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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: 155207042
• Molecular Formula: C70H114N14O15
• Molecular Weight: 1391.76 g/mol
• Exact Mass: 1390.86
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(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)NCCOCCOCCn2cc(C(C)C)nn2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C70H114N14O15/c1-17-46(10)60(55(95-15)39-56(85)84-33-22-26-54(84)62(96-16)47(11)63(87)74-48(12)61(86)50-23-19-18-20-24-50)81(13)67(91)58(44(6)7)77-66(90)59(45(8)9)82(14)70(94)99-41-49-27-29-51(30-28-49)75-64(88)52(25-21-31-72-68(71)92)76-65(89)57(43(4)5)78-69(93)73-32-35-97-37-38-98-36-34-83-40-53(42(2)3)79-80-83/h18-20,23-24,27-30,40,42-48,52,54-55,57-62,86H,17,21-22,25-26,31-39,41H2,1-16H3,(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H3,71,72,92)(H2,73,78,93)/t46-,47+,48+,52-,54-,55?,57-,58-,59-,60?,61?,62+/m0/s1
• InChIKey: ITMISMKZEHGFLS-DQHVAQHISA-N
• XLogP: 5.22
• TPSA: 370.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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 155207042) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(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)NCCOCCOCCn2cc(C(C)C)nn2)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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 ITMISMKZEHGFLS-DQHVAQHISA-N. The full InChI is InChI=1S/C70H114N14O15/c1-17-46(10)60(55(95-15)39-56(85)84-33-22-26-54(84)62(96-16)47(11)63(87)74-48(12)61(86)50-23-19-18-20-24-50)81(13)67(91)58(44(6)7)77-66(90)59(45(8)9)82(14)70(94)99-41-49-27-29-51(30-28-49)75-64(88)52(25-21-31-72-68(71)92)76-65(89)57(43(4)5)78-69(93)73-32-35-97-37-38-98-36-34-83-40-53(42(2)3)79-80-83/h18-20,23-24,27-30,40,42-48,52,54-55,57-62,86H,17,21-22,25-26,31-39,41H2,1-16H3,(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H3,71,72,92)(H2,73,78,93)/t46-,47+,48+,52-,54-,55?,57-,58-,59-,60?,61?,62+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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 1391.76 g/mol, XLogP of 5.22, 42 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-(4-propan-2-yltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(5S)-1-[(2S)-2-[(1R,2R)-3-[[(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 155207042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).