[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid

C26H30N6O12 — CID 70407771

IUPAC[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CO)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CO)NC(=O)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H,43,44)/t13-,14-/m0/s1
InChIKeyGVKCNMOPSPSDCW-KBPBESRZSA-N
MW618.56 g/mol
LogP-1.81
Rot. Bonds14

About [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 70407771) has the molecular formula C26H30N6O12 and a molecular weight of 618.56 g/mol. Its IUPAC name is [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
PubChem CID70407771
Molecular FormulaC26H30N6O12
Molecular Weight618.56 g/mol
Exact Mass618.19
IUPAC Name[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CO)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CO)NC(=O)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H,43,44)/t13-,14-/m0/s1
InChIKeyGVKCNMOPSPSDCW-KBPBESRZSA-N
XLogP-1.81
TPSA295.98 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 5-1.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid (CID 70407771) is [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@@H](CO)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CO)NC(=O)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is GVKCNMOPSPSDCW-KBPBESRZSA-N. The full InChI is InChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H,43,44)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 618.56 g/mol, XLogP of -1.81, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70407771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).