ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

C51H57N5O9 — CID 175509814

IUPACditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(NC(=O)C[C@H](NC(=O)OCc3ccc4c(c3)Cc3ccccc3-4)c3ccc(N4CCN(C5CCOCC5)CC4=O)cc3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C51H57N5O9/c1-50(2,3)64-47(59)44-28-40-41(12-9-13-43(40)56(44)49(61)65-51(4,5)6)52-45(57)29-42(53-48(60)63-31-32-14-19-39-35(26-32)27-34-10-7-8-11-38(34)39)33-15-17-37(18-16-33)55-23-22-54(30-46(55)58)36-20-24-62-25-21-36/h7-19,26,28,36,42H,20-25,27,29-31H2,1-6H3,(H,52,57)(H,53,60)/t42-/m0/s1
InChIKeyPKUDCTYTTPFDRN-WBCKFURZSA-N
MW884.04 g/mol
LogP8.77
Rot. Bonds10

About ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175509814) has the molecular formula C51H57N5O9 and a molecular weight of 884.04 g/mol. Its IUPAC name is ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
PubChem CID175509814
Molecular FormulaC51H57N5O9
Molecular Weight884.04 g/mol
Exact Mass883.42
IUPAC Nameditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(NC(=O)C[C@H](NC(=O)OCc3ccc4c(c3)Cc3ccccc3-4)c3ccc(N4CCN(C5CCOCC5)CC4=O)cc3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C51H57N5O9/c1-50(2,3)64-47(59)44-28-40-41(12-9-13-43(40)56(44)49(61)65-51(4,5)6)52-45(57)29-42(53-48(60)63-31-32-14-19-39-35(26-32)27-34-10-7-8-11-38(34)39)33-15-17-37(18-16-33)55-23-22-54(30-46(55)58)36-20-24-62-25-21-36/h7-19,26,28,36,42H,20-25,27,29-31H2,1-6H3,(H,52,57)(H,53,60)/t42-/m0/s1
InChIKeyPKUDCTYTTPFDRN-WBCKFURZSA-N
XLogP8.77
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
CID 175509869
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
CID 68753649
[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate
CID 175395616
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
CID 175509775
3-(9H-fluoren-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15580563
tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
CID 57331953
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
CID 156786662
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
4-(oxolan-3-yl)-1-phenylpiperazin-2-one
CID 131900443
tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 97006840

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175509814) is ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2c(NC(=O)C[C@H](NC(=O)OCc3ccc4c(c3)Cc3ccccc3-4)c3ccc(N4CCN(C5CCOCC5)CC4=O)cc3)cccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?
The InChIKey is PKUDCTYTTPFDRN-WBCKFURZSA-N. The full InChI is InChI=1S/C51H57N5O9/c1-50(2,3)64-47(59)44-28-40-41(12-9-13-43(40)56(44)49(61)65-51(4,5)6)52-45(57)29-42(53-48(60)63-31-32-14-19-39-35(26-32)27-34-10-7-8-11-38(34)39)33-15-17-37(18-16-33)55-23-22-54(30-46(55)58)36-20-24-62-25-21-36/h7-19,26,28,36,42H,20-25,27,29-31H2,1-6H3,(H,52,57)(H,53,60)/t42-/m0/s1.
What are the key properties of ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?
ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 884.04 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[(3S)-3-(9H-fluoren-2-ylmethoxycarbonylamino)-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175509814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).