(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide

C59H83N9O8 — CID 138961784

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C59H83N9O8/c1-35(60-9)51(69)65-49(58(3,4)5)56(74)67-30-29-42(32-48(67)55(73)64-46-24-16-20-39-18-12-14-22-44(39)46)76-34-37-25-27-40(28-26-37)53(71)62-41-31-47(54(72)63-45-23-15-19-38-17-11-13-21-43(38)45)68(33-41)57(75)50(59(6,7)8)66-52(70)36(2)61-10/h11-14,17-18,21-22,25-28,35-36,41-42,45-50,60-61H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t35-,36-,41?,42+,45?,46?,47-,48-,49+,50+/m0/s1
InChIKeyCPBUAUBYAKLKOK-HAHYJMHBSA-N
MW1046.37 g/mol
LogP4.93
Rot. Bonds17

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide (PubChem CID 138961784) has the molecular formula C59H83N9O8 and a molecular weight of 1046.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
PubChem CID138961784
Molecular FormulaC59H83N9O8
Molecular Weight1046.37 g/mol
Exact Mass1045.64
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C59H83N9O8/c1-35(60-9)51(69)65-49(58(3,4)5)56(74)67-30-29-42(32-48(67)55(73)64-46-24-16-20-39-18-12-14-22-44(39)46)76-34-37-25-27-40(28-26-37)53(71)62-41-31-47(54(72)63-45-23-15-19-38-17-11-13-21-43(38)45)68(33-41)57(75)50(59(6,7)8)66-52(70)36(2)61-10/h11-14,17-18,21-22,25-28,35-36,41-42,45-50,60-61H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t35-,36-,41?,42+,45?,46?,47-,48-,49+,50+/m0/s1
InChIKeyCPBUAUBYAKLKOK-HAHYJMHBSA-N
XLogP4.93
TPSA219.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.37
LogP ≤ 54.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide (CID 138961784) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide?
The InChIKey is CPBUAUBYAKLKOK-HAHYJMHBSA-N. The full InChI is InChI=1S/C59H83N9O8/c1-35(60-9)51(69)65-49(58(3,4)5)56(74)67-30-29-42(32-48(67)55(73)64-46-24-16-20-39-18-12-14-22-44(39)46)76-34-37-25-27-40(28-26-37)53(71)62-41-31-47(54(72)63-45-23-15-19-38-17-11-13-21-43(38)45)68(33-41)57(75)50(59(6,7)8)66-52(70)36(2)61-10/h11-14,17-18,21-22,25-28,35-36,41-42,45-50,60-61H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t35-,36-,41?,42+,45?,46?,47-,48-,49+,50+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide has a molecular weight of 1046.37 g/mol, XLogP of 4.93, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide is sourced from PubChem (CID 138961784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).