(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H39N5O10 — CID 54680271

IUPAC(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C30H39N5O10/c1-10(2)8-13(31)29(44)33-9-15(36)34-14-7-6-12-11(3)16-18(23(38)17(12)22(14)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,13,16,20-21,24,37-39,42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,44)(H,34,36)/t11-,13-,16?,20?,21-,24?,30-/m0/s1
InChIKeySXMJUFQUBPPHHU-OUZYFUNKSA-N
MW629.67 g/mol
LogP-1.08
Rot. Bonds8

About (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680271) has the molecular formula C30H39N5O10 and a molecular weight of 629.67 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54680271
Molecular FormulaC30H39N5O10
Molecular Weight629.67 g/mol
Exact Mass629.27
IUPAC Name(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C30H39N5O10/c1-10(2)8-13(31)29(44)33-9-15(36)34-14-7-6-12-11(3)16-18(23(38)17(12)22(14)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,13,16,20-21,24,37-39,42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,44)(H,34,36)/t11-,13-,16?,20?,21-,24?,30-/m0/s1
InChIKeySXMJUFQUBPPHHU-OUZYFUNKSA-N
XLogP-1.08
TPSA265.84 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 5-1.08
H-Bond Donors ≤ 59
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,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680271) is (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C.
What is the InChIKey of (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SXMJUFQUBPPHHU-OUZYFUNKSA-N. The full InChI is InChI=1S/C30H39N5O10/c1-10(2)8-13(31)29(44)33-9-15(36)34-14-7-6-12-11(3)16-18(23(38)17(12)22(14)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,13,16,20-21,24,37-39,42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,44)(H,34,36)/t11-,13-,16?,20?,21-,24?,30-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 629.67 g/mol, XLogP of -1.08, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-9-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).