tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate

C51H84N8O9 — CID 146657041

About tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate (PubChem CID 146657041) has the molecular formula C51H84N8O9 and a molecular weight of 953.28 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate
• PubChem CID: 146657041
• Molecular Formula: C51H84N8O9
• Molecular Weight: 953.28 g/mol
• Exact Mass: 952.64
• IUPAC Name: tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]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](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C51H84N8O9/c1-16-33(6)44(58(13)49(64)42(31(2)3)56-48(63)43(32(4)5)57(11)12)40(66-14)29-41(60)59-27-19-21-39(59)45(67-15)34(7)46(61)55-38(28-37-20-17-18-26-52-37)47(62)53-30-35-22-24-36(25-23-35)54-50(65)68-51(8,9)10/h17-18,20,22-26,31-34,38-40,42-45,48,56,63H,16,19,21,27-30H2,1-15H3,(H,53,62)(H,54,65)(H,55,61)/t33-,34+,38-,39-,40+,42-,43-,44-,45+,48?/m0/s1
• InChIKey: ILVHMBROKNSBMN-UZYUBYRGSA-N
• XLogP: 5.21
• TPSA: 204.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.28
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate (CID 146657041) is tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]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](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate?

The InChIKey is ILVHMBROKNSBMN-UZYUBYRGSA-N. The full InChI is InChI=1S/C51H84N8O9/c1-16-33(6)44(58(13)49(64)42(31(2)3)56-48(63)43(32(4)5)57(11)12)40(66-14)29-41(60)59-27-19-21-39(59)45(67-15)34(7)46(61)55-38(28-37-20-17-18-26-52-37)47(62)53-30-35-22-24-36(25-23-35)54-50(65)68-51(8,9)10/h17-18,20,22-26,31-34,38-40,42-45,48,56,63H,16,19,21,27-30H2,1-15H3,(H,53,62)(H,54,65)(H,55,61)/t33-,34+,38-,39-,40+,42-,43-,44-,45+,48?/m0/s1.

What are the key properties of tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate?

tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate has a molecular weight of 953.28 g/mol, XLogP of 5.21, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 146657041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).