9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate

C42H45N7O5 — CID 59964905

IUPAC9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C42H45N7O5/c43-21-9-7-17-35(44)39(50)48-37(18-8-10-22-45-42(53)54-25-34-30-13-3-1-11-28(30)29-12-2-4-14-31(29)34)40(51)46-27-19-20-36-26(23-27)24-49-38(47-36)32-15-5-6-16-33(32)41(49)52/h1-6,11-16,19-20,23,34-35,37H,7-10,17-18,21-22,24-25,43-44H2,(H,45,53)(H,46,51)(H,48,50)/t35-,37-/m0/s1
InChIKeyKZMNTYHACFMNKG-JSXFGMRASA-N
MW727.87 g/mol
LogP5.32
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate

9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate (PubChem CID 59964905) has the molecular formula C42H45N7O5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate
PubChem CID59964905
Molecular FormulaC42H45N7O5
Molecular Weight727.87 g/mol
Exact Mass727.35
IUPAC Name9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C42H45N7O5/c43-21-9-7-17-35(44)39(50)48-37(18-8-10-22-45-42(53)54-25-34-30-13-3-1-11-28(30)29-12-2-4-14-31(29)34)40(51)46-27-19-20-36-26(23-27)24-49-38(47-36)32-15-5-6-16-33(32)41(49)52/h1-6,11-16,19-20,23,34-35,37H,7-10,17-18,21-22,24-25,43-44H2,(H,45,53)(H,46,51)(H,48,50)/t35-,37-/m0/s1
InChIKeyKZMNTYHACFMNKG-JSXFGMRASA-N
XLogP5.32
TPSA181.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate with MolForge

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Related Compounds

(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide
CID 59964909
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide
CID 127041428
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate (CID 59964905) is 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate is NCCCC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate?
The InChIKey is KZMNTYHACFMNKG-JSXFGMRASA-N. The full InChI is InChI=1S/C42H45N7O5/c43-21-9-7-17-35(44)39(50)48-37(18-8-10-22-45-42(53)54-25-34-30-13-3-1-11-28(30)29-12-2-4-14-31(29)34)40(51)46-27-19-20-36-26(23-27)24-49-38(47-36)32-15-5-6-16-33(32)41(49)52/h1-6,11-16,19-20,23,34-35,37H,7-10,17-18,21-22,24-25,43-44H2,(H,45,53)(H,46,51)(H,48,50)/t35-,37-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate?
9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate has a molecular weight of 727.87 g/mol, XLogP of 5.32, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate is sourced from PubChem (CID 59964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).