(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid

C28H38N2O6 — CID 77106953

IUPAC(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C(=O)O
InChIInChI=1S/C28H38N2O6/c1-16(2)9-22(26(34)35)29-25(33)11-19-13-28(36)24-10-18-5-6-20(31)12-21(18)27(28,14-23(19)32)7-8-30(24)15-17-3-4-17/h5-6,12,16-17,19,22,24,31,36H,3-4,7-11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t19-,22-,24+,27+,28+/m0/s1
InChIKeyKWPXRFXRFPSEAO-BWRUTCSNSA-N
MW498.62 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 77106953) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
PubChem CID77106953
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C(=O)O
InChIInChI=1S/C28H38N2O6/c1-16(2)9-22(26(34)35)29-25(33)11-19-13-28(36)24-10-18-5-6-20(31)12-21(18)27(28,14-23(19)32)7-8-30(24)15-17-3-4-17/h5-6,12,16-17,19,22,24,31,36H,3-4,7-11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t19-,22-,24+,27+,28+/m0/s1
InChIKeyKWPXRFXRFPSEAO-BWRUTCSNSA-N
XLogP2.39
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid (CID 77106953) is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KWPXRFXRFPSEAO-BWRUTCSNSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-16(2)9-22(26(34)35)29-25(33)11-19-13-28(36)24-10-18-5-6-20(31)12-21(18)27(28,14-23(19)32)7-8-30(24)15-17-3-4-17/h5-6,12,16-17,19,22,24,31,36H,3-4,7-11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t19-,22-,24+,27+,28+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 498.62 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 77106953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).