tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C40H60ClN5O7 — CID 11803248

IUPACtert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CC1CC1)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H60ClN5O7/c1-10-11-18-29(36(49)52-39(4,5)6)42-35(48)31(23-28-27-17-12-13-19-32(27)46(33(28)41)38(51)53-40(7,8)9)43-34(47)30(22-26-20-21-26)44-37(50)45-24(2)15-14-16-25(45)3/h12-13,17,19,24-26,29-31H,10-11,14-16,18,20-23H2,1-9H3,(H,42,48)(H,43,47)(H,44,50)/t24-,25+,29-,30+,31-/m1/s1
InChIKeyDANOJOPTRSJLOZ-QZIIFKDHSA-N
MW758.40 g/mol
LogP7.26
Rot. Bonds13

About tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11803248) has the molecular formula C40H60ClN5O7 and a molecular weight of 758.40 g/mol. Its IUPAC name is tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID11803248
Molecular FormulaC40H60ClN5O7
Molecular Weight758.40 g/mol
Exact Mass757.42
IUPAC Nametert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CC1CC1)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H60ClN5O7/c1-10-11-18-29(36(49)52-39(4,5)6)42-35(48)31(23-28-27-17-12-13-19-32(27)46(33(28)41)38(51)53-40(7,8)9)43-34(47)30(22-26-20-21-26)44-37(50)45-24(2)15-14-16-25(45)3/h12-13,17,19,24-26,29-31H,10-11,14-16,18,20-23H2,1-9H3,(H,42,48)(H,43,47)(H,44,50)/t24-,25+,29-,30+,31-/m1/s1
InChIKeyDANOJOPTRSJLOZ-QZIIFKDHSA-N
XLogP7.26
TPSA148.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.40
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 11803248) is tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is CCCC[C@@H](NC(=O)[C@@H](Cc1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CC1CC1)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is DANOJOPTRSJLOZ-QZIIFKDHSA-N. The full InChI is InChI=1S/C40H60ClN5O7/c1-10-11-18-29(36(49)52-39(4,5)6)42-35(48)31(23-28-27-17-12-13-19-32(27)46(33(28)41)38(51)53-40(7,8)9)43-34(47)30(22-26-20-21-26)44-37(50)45-24(2)15-14-16-25(45)3/h12-13,17,19,24-26,29-31H,10-11,14-16,18,20-23H2,1-9H3,(H,42,48)(H,43,47)(H,44,50)/t24-,25+,29-,30+,31-/m1/s1.
What are the key properties of tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 758.40 g/mol, XLogP of 7.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11803248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).