methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate

methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate (PubChem CID 161386211) has the molecular formula C81H131N9O18 and a molecular weight of 1518.98 g/mol. Its IUPAC name is methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name	methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
PubChem CID	161386211
Molecular Formula	C81H131N9O18
Molecular Weight	1518.98 g/mol
Exact Mass	1517.96
IUPAC Name	methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCC(C(=O)OC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C81H131N9O18/c1-17-55(8)75(88(13)79(99)64(52(2)3)49-68(93)74(54(6)7)87(11)12)69(102-14)50-72(96)90-35-22-26-65(90)76(103-15)57(10)66(91)48-62(46-58-23-19-18-20-24-58)77(97)84-51-59-27-29-63(30-28-59)85-78(98)60(25-21-34-83-81(82)101)47-67(92)73(53(4)5)86-70(94)32-37-105-39-41-107-43-44-108-42-40-106-38-33-71(95)89-36-31-61(45-56(89)9)80(100)104-16/h18-20,23-24,27-30,52-57,60-62,64-65,69,73-76H,17,21-22,25-26,31-51H2,1-16H3,(H,84,97)(H,85,98)(H,86,94)(H3,82,83,101)/t55-,56?,57-,60+,61?,62+,64-,65-,69+,73-,74-,75-,76+/m0/s1
InChIKey	YTKQLTWMGXBYPA-HMRHDZKVSA-N
XLogP	7.61
TPSA	339.48 Å²
H-Bond Donors	5
H-Bond Acceptors	19
Rotatable Bonds	52
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.98
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate (CID 161386211) is methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCC(C(=O)OC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is YTKQLTWMGXBYPA-HMRHDZKVSA-N. The full InChI is InChI=1S/C81H131N9O18/c1-17-55(8)75(88(13)79(99)64(52(2)3)49-68(93)74(54(6)7)87(11)12)69(102-14)50-72(96)90-35-22-26-65(90)76(103-15)57(10)66(91)48-62(46-58-23-19-18-20-24-58)77(97)84-51-59-27-29-63(30-28-59)85-78(98)60(25-21-34-83-81(82)101)47-67(92)73(53(4)5)86-70(94)32-37-105-39-41-107-43-44-108-42-40-106-38-33-71(95)89-36-31-61(45-56(89)9)80(100)104-16/h18-20,23-24,27-30,52-57,60-62,64-65,69,73-76H,17,21-22,25-26,31-51H2,1-16H3,(H,84,97)(H,85,98)(H,86,94)(H3,82,83,101)/t55-,56?,57-,60+,61?,62+,64-,65-,69+,73-,74-,75-,76+/m0/s1.

What are the key properties of methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate?

Where does this data come from?

All data for methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 161386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).