[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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

C90H137N17O17 — CID 154661196

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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 154661196) has the molecular formula C90H137N17O17 and a molecular weight of 1729.19 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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: 154661196
• Molecular Formula: C90H137N17O17
• Molecular Weight: 1729.19 g/mol
• Exact Mass: 1728.04
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)c2ccc(NC(=O)CCOCCOCCNC3CCN(C(=O)CCn4c(CN(C)NC)cc5cccnc54)CC3)cc2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C90H137N17O17/c1-17-59(8)79(72(120-15)53-75(110)107-44-23-28-71(107)81(121-16)60(9)83(112)96-61(10)80(111)63-24-19-18-20-25-63)103(13)88(117)77(57(4)5)101-87(116)78(58(6)7)104(14)90(119)124-55-62-29-33-68(34-30-62)98-85(114)70(27-22-42-95-89(91)118)99-86(115)76(56(2)3)100-84(113)64-31-35-67(36-32-64)97-73(108)40-48-122-50-51-123-49-43-93-66-37-45-105(46-38-66)74(109)39-47-106-69(54-102(12)92-11)52-65-26-21-41-94-82(65)106/h18-21,24-26,29-36,41,52,56-61,66,70-72,76-81,92-93,111H,17,22-23,27-28,37-40,42-51,53-55H2,1-16H3,(H,96,112)(H,97,108)(H,98,114)(H,99,115)(H,100,113)(H,101,116)(H3,91,95,118)/t59-,60+,61+,70-,71-,72+,76-,77-,78-,79-,80+,81+/m0/s1
• InChIKey: RIUDVWIDJFTHPE-SCQQKUCUSA-N
• XLogP: 6.85
• TPSA: 422.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.19
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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 154661196) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)c2ccc(NC(=O)CCOCCOCCNC3CCN(C(=O)CCn4c(CN(C)NC)cc5cccnc54)CC3)cc2)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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 RIUDVWIDJFTHPE-SCQQKUCUSA-N. The full InChI is InChI=1S/C90H137N17O17/c1-17-59(8)79(72(120-15)53-75(110)107-44-23-28-71(107)81(121-16)60(9)83(112)96-61(10)80(111)63-24-19-18-20-25-63)103(13)88(117)77(57(4)5)101-87(116)78(58(6)7)104(14)90(119)124-55-62-29-33-68(34-30-62)98-85(114)70(27-22-42-95-89(91)118)99-86(115)76(56(2)3)100-84(113)64-31-35-67(36-32-64)97-73(108)40-48-122-50-51-123-49-43-93-66-37-45-105(46-38-66)74(109)39-47-106-69(54-102(12)92-11)52-65-26-21-41-94-82(65)106/h18-21,24-26,29-36,41,52,56-61,66,70-72,76-81,92-93,111H,17,22-23,27-28,37-40,42-51,53-55H2,1-16H3,(H,96,112)(H,97,108)(H,98,114)(H,99,115)(H,100,113)(H,101,116)(H3,91,95,118)/t59-,60+,61+,70-,71-,72+,76-,77-,78-,79-,80+,81+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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 1729.19 g/mol, XLogP of 6.85, 50 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoylamino]benzoyl]amino]butanoyl]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 154661196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).