tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

C48H60N10O6 — CID 135347455

IUPACtert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1cc(C[C@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C48H60N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,34,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,51,59)(H,52,60)(H,53,62)/t40-,41-/m0/s1
InChIKeyGPRUCWKXSWAMFN-YATWDLPUSA-N
MW873.07 g/mol
LogP5.48
Rot. Bonds10

About tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 135347455) has the molecular formula C48H60N10O6 and a molecular weight of 873.07 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
PubChem CID135347455
Molecular FormulaC48H60N10O6
Molecular Weight873.07 g/mol
Exact Mass872.47
IUPAC Nametert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1cc(C[C@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C48H60N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,34,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,51,59)(H,52,60)(H,53,62)/t40-,41-/m0/s1
InChIKeyGPRUCWKXSWAMFN-YATWDLPUSA-N
XLogP5.48
TPSA188.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 129072551
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 135347449
tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
CID 129102042
N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidine-1-carboxamide
CID 68683651
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(3-oxo-4H-naphthalen-2-yl)piperidine-1-carboxamide
CID 152861272
3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid
CID 142441066
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347452
N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 129072541
N-[(2R)-1-[8-[(2R)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 129073484
[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate
CID 166707105
2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-N-[1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]propanamide;4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbaldehyde
CID 142441114
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
CID 172562788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (CID 135347455) is tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is Cc1cc(C[C@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.
What is the InChIKey of tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is GPRUCWKXSWAMFN-YATWDLPUSA-N. The full InChI is InChI=1S/C48H60N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,34,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,51,59)(H,52,60)(H,53,62)/t40-,41-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 873.07 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[[(2S)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 135347455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).