trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide

C24H40N7O8P — CID 59876197

IUPACtrans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCCNC(=O)CCCC(=O)N[C@@H](C)C(=O)N1)C(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NP
InChIInChI=1S/C24H40N7O8P/c1-12(19(34)24(39)29-14(3)20(35)28-15(4)22(37)31-40)27-23(38)16-8-5-6-11-25-17(32)9-7-10-18(33)26-13(2)21(36)30-16/h12-16H,5-11,40H2,1-4H3,(H,25,32)(H,26,33)(H,27,38)(H,28,35)(H,29,39)(H,30,36)(H,31,37)/t12?,13-,14-,15-,16-/m0/s1
InChIKeyVVLDDNIQSJDZPA-LPAMRVQJSA-N
MW585.60 g/mol
LogP-2.56
Rot. Bonds8

About trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide

trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide (PubChem CID 59876197) has the molecular formula C24H40N7O8P and a molecular weight of 585.60 g/mol. Its IUPAC name is trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide.

Molecular Properties

Compound Nametrans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
PubChem CID59876197
Molecular FormulaC24H40N7O8P
Molecular Weight585.60 g/mol
Exact Mass585.27
IUPAC Nametrans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCCNC(=O)CCCC(=O)N[C@@H](C)C(=O)N1)C(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NP
InChIInChI=1S/C24H40N7O8P/c1-12(19(34)24(39)29-14(3)20(35)28-15(4)22(37)31-40)27-23(38)16-8-5-6-11-25-17(32)9-7-10-18(33)26-13(2)21(36)30-16/h12-16H,5-11,40H2,1-4H3,(H,25,32)(H,26,33)(H,27,38)(H,28,35)(H,29,39)(H,30,36)(H,31,37)/t12?,13-,14-,15-,16-/m0/s1
InChIKeyVVLDDNIQSJDZPA-LPAMRVQJSA-N
XLogP-2.56
TPSA220.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 5-2.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide with MolForge

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Related Compounds

2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
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(2S)-N-(1-amino-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 101002831
N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide
CID 20810552
cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
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(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 10885391
N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
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azepan-2-one;propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?
The IUPAC name of trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide (CID 59876197) is trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide.
What is the SMILES notation for trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?
The canonical SMILES for trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide is CC(NC(=O)[C@@H]1CCCCNC(=O)CCCC(=O)N[C@@H](C)C(=O)N1)C(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NP.
What is the InChIKey of trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?
The InChIKey is VVLDDNIQSJDZPA-LPAMRVQJSA-N. The full InChI is InChI=1S/C24H40N7O8P/c1-12(19(34)24(39)29-14(3)20(35)28-15(4)22(37)31-40)27-23(38)16-8-5-6-11-25-17(32)9-7-10-18(33)26-13(2)21(36)30-16/h12-16H,5-11,40H2,1-4H3,(H,25,32)(H,26,33)(H,27,38)(H,28,35)(H,29,39)(H,30,36)(H,31,37)/t12?,13-,14-,15-,16-/m0/s1.
What are the key properties of trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?
trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide has a molecular weight of 585.60 g/mol, XLogP of -2.56, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide is sourced from PubChem (CID 59876197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).