(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide

C30H34N4O7 — CID 71719698

IUPAC(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3ccccc32)c2oc(nc2CO)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H34N4O7/c1-14(2)23-28-32-21(13-35)25(41-28)30(17-7-5-6-8-19(17)33-29(30)40)18-11-16(9-10-22(18)36)12-20(26(38)34-23)31-27(39)24(37)15(3)4/h5-11,14-15,20,23-24,35-37H,12-13H2,1-4H3,(H,31,39)(H,33,40)(H,34,38)/t20-,23-,24-,30-/m0/s1
InChIKeyCCWVMYBORGGXGH-IKNLQEEFSA-N
MW562.62 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide

(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide (PubChem CID 71719698) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide
PubChem CID71719698
Molecular FormulaC30H34N4O7
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3ccccc32)c2oc(nc2CO)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H34N4O7/c1-14(2)23-28-32-21(13-35)25(41-28)30(17-7-5-6-8-19(17)33-29(30)40)18-11-16(9-10-22(18)36)12-20(26(38)34-23)31-27(39)24(37)15(3)4/h5-11,14-15,20,23-24,35-37H,12-13H2,1-4H3,(H,31,39)(H,33,40)(H,34,38)/t20-,23-,24-,30-/m0/s1
InChIKeyCCWVMYBORGGXGH-IKNLQEEFSA-N
XLogP2.03
TPSA174.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide (CID 71719698) is (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3ccccc32)c2oc(nc2CO)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide?
The InChIKey is CCWVMYBORGGXGH-IKNLQEEFSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-14(2)23-28-32-21(13-35)25(41-28)30(17-7-5-6-8-19(17)33-29(30)40)18-11-16(9-10-22(18)36)12-20(26(38)34-23)31-27(39)24(37)15(3)4/h5-11,14-15,20,23-24,35-37H,12-13H2,1-4H3,(H,31,39)(H,33,40)(H,34,38)/t20-,23-,24-,30-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide?
(2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide has a molecular weight of 562.62 g/mol, XLogP of 2.03, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(2S,7S,10S)-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]-3-methylbutanamide is sourced from PubChem (CID 71719698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).