tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate

C29H38IN5O7 — CID 89036914

IUPACtert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCI)c1C2=O
InChIInChI=1S/C29H38IN5O7/c1-29(2,3)42-28(41)35-18(6-4-5-12-31)27(40)34-15-14-33-17-8-10-20(37)24-22(17)26(39)23-19(36)9-7-16(32-13-11-30)21(23)25(24)38/h7-10,18,32-33,36-37H,4-6,11-15,31H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyFTUFVCWHUUXXPG-UHFFFAOYSA-N
MW695.56 g/mol
LogP3.27
Rot. Bonds13

About tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 89036914) has the molecular formula C29H38IN5O7 and a molecular weight of 695.56 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate
PubChem CID89036914
Molecular FormulaC29H38IN5O7
Molecular Weight695.56 g/mol
Exact Mass695.18
IUPAC Nametert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCI)c1C2=O
InChIInChI=1S/C29H38IN5O7/c1-29(2,3)42-28(41)35-18(6-4-5-12-31)27(40)34-15-14-33-17-8-10-20(37)24-22(17)26(39)23-19(36)9-7-16(32-13-11-30)21(23)25(24)38/h7-10,18,32-33,36-37H,4-6,11-15,31H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyFTUFVCWHUUXXPG-UHFFFAOYSA-N
XLogP3.27
TPSA192.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.56
LogP ≤ 53.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54377200
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate (CID 89036914) is tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCI)c1C2=O.
What is the InChIKey of tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is FTUFVCWHUUXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38IN5O7/c1-29(2,3)42-28(41)35-18(6-4-5-12-31)27(40)34-15-14-33-17-8-10-20(37)24-22(17)26(39)23-19(36)9-7-16(32-13-11-30)21(23)25(24)38/h7-10,18,32-33,36-37H,4-6,11-15,31H2,1-3H3,(H,34,40)(H,35,41).
What are the key properties of tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 695.56 g/mol, XLogP of 3.27, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-[2-[[4,8-dihydroxy-5-(2-iodoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 89036914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).