(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H45N5O9 — CID 67551269

IUPAC(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CNC(C)(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C33H45N5O9/c1-15-16-9-10-17(36-18(39)13-35-32(2,3)4)25(40)20(16)26(41)21-19(15)27(42)23-24(37(5)6)28(43)22(30(45)33(23,47)29(21)44)31(46)34-14-38-11-7-8-12-38/h9-10,15,19,23-24,27,35,40-42,45,47H,7-8,11-14H2,1-6H3,(H,34,46)(H,36,39)/t15?,19?,23?,24-,27?,33?/m0/s1
InChIKeyMYVDPCGCTNBTLF-BVVYCGMZSA-N
MW655.75 g/mol
LogP0.51
Rot. Bonds7

About (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67551269) has the molecular formula C33H45N5O9 and a molecular weight of 655.75 g/mol. Its IUPAC name is (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67551269
Molecular FormulaC33H45N5O9
Molecular Weight655.75 g/mol
Exact Mass655.32
IUPAC Name(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CNC(C)(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C33H45N5O9/c1-15-16-9-10-17(36-18(39)13-35-32(2,3)4)25(40)20(16)26(41)21-19(15)27(42)23-24(37(5)6)28(43)22(30(45)33(23,47)29(21)44)31(46)34-14-38-11-7-8-12-38/h9-10,15,19,23-24,27,35,40-42,45,47H,7-8,11-14H2,1-6H3,(H,34,46)(H,36,39)/t15?,19?,23?,24-,27?,33?/m0/s1
InChIKeyMYVDPCGCTNBTLF-BVVYCGMZSA-N
XLogP0.51
TPSA212.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 50.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038
(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67550582
(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550815
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72654184
(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70133802
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide
CID 163506692
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550853
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724478

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67551269) is (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(NC(=O)CNC(C)(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MYVDPCGCTNBTLF-BVVYCGMZSA-N. The full InChI is InChI=1S/C33H45N5O9/c1-15-16-9-10-17(36-18(39)13-35-32(2,3)4)25(40)20(16)26(41)21-19(15)27(42)23-24(37(5)6)28(43)22(30(45)33(23,47)29(21)44)31(46)34-14-38-11-7-8-12-38/h9-10,15,19,23-24,27,35,40-42,45,47H,7-8,11-14H2,1-6H3,(H,34,46)(H,36,39)/t15?,19?,23?,24-,27?,33?/m0/s1.
What are the key properties of (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 0.51, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).