[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate

C27H29N3O10 — CID 58647512

IUPAC[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate
SMILESC=C1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)CC)[C@H]12
InChIInChI=1S/C27H29N3O10/c1-5-16(33)40-23-12-8-14(31)19(26(28)38)24(36)27(12,39)25(37)20-17(23)10(2)11-6-7-13(21(34)18(11)22(20)35)29-15(32)9-30(3)4/h6-7,12,17,23,34-36,39H,2,5,8-9H2,1,3-4H3,(H2,28,38)(H,29,32)/t12-,17-,23-,27-/m1/s1
InChIKeyVFOYWRCNCGPWDU-RYKNSZQRSA-N
MW555.54 g/mol
LogP0.33
Rot. Bonds6

About [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate

[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate (PubChem CID 58647512) has the molecular formula C27H29N3O10 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate.

Molecular Properties

Compound Name[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate
PubChem CID58647512
Molecular FormulaC27H29N3O10
Molecular Weight555.54 g/mol
Exact Mass555.19
IUPAC Name[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate
SMILESC=C1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)CC)[C@H]12
InChIInChI=1S/C27H29N3O10/c1-5-16(33)40-23-12-8-14(31)19(26(28)38)24(36)27(12,39)25(37)20-17(23)10(2)11-6-7-13(21(34)18(11)22(20)35)29-15(32)9-30(3)4/h6-7,12,17,23,34-36,39H,2,5,8-9H2,1,3-4H3,(H2,28,38)(H,29,32)/t12-,17-,23-,27-/m1/s1
InChIKeyVFOYWRCNCGPWDU-RYKNSZQRSA-N
XLogP0.33
TPSA216.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate with MolForge

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Related Compounds

(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate
CID 54698418
[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627665
[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627620
(4aR,5S,5aR,6S,12aR)-9-(hexadecanoylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54678044
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193371
(4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67771611
(4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193375
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
CID 67475935
(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336042
(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70206760
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate?
The IUPAC name of [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate (CID 58647512) is [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate.
What is the SMILES notation for [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate?
The canonical SMILES for [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate is C=C1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)CC)[C@H]12.
What is the InChIKey of [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate?
The InChIKey is VFOYWRCNCGPWDU-RYKNSZQRSA-N. The full InChI is InChI=1S/C27H29N3O10/c1-5-16(33)40-23-12-8-14(31)19(26(28)38)24(36)27(12,39)25(37)20-17(23)10(2)11-6-7-13(21(34)18(11)22(20)35)29-15(32)9-30(3)4/h6-7,12,17,23,34-36,39H,2,5,8-9H2,1,3-4H3,(H2,28,38)(H,29,32)/t12-,17-,23-,27-/m1/s1.
What are the key properties of [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate?
[(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate has a molecular weight of 555.54 g/mol, XLogP of 0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,5aR,12aR)-2-carbamoyl-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate is sourced from PubChem (CID 58647512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).