(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide

C30H40N4O6 — CID 86303614

IUPAC(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(N)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C30H40N4O6/c1-16(35)33-20(12-23(31)37)26(38)32-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-34(15-17-3-4-17)22(28)11-18-5-6-21(36)25(40-27)24(18)29/h5-6,17,19-20,22,27,36H,3-4,7-15H2,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
InChIKeyPUKVTBLWMLMNNB-RQDKNVRVSA-N
MW552.67 g/mol
LogP1.11
Rot. Bonds9

About (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide

(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide (PubChem CID 86303614) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide
PubChem CID86303614
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(N)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C30H40N4O6/c1-16(35)33-20(12-23(31)37)26(38)32-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-34(15-17-3-4-17)22(28)11-18-5-6-21(36)25(40-27)24(18)29/h5-6,17,19-20,22,27,36H,3-4,7-15H2,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
InChIKeyPUKVTBLWMLMNNB-RQDKNVRVSA-N
XLogP1.11
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide (CID 86303614) is (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide is CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(N)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide?
The InChIKey is PUKVTBLWMLMNNB-RQDKNVRVSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-16(35)33-20(12-23(31)37)26(38)32-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-34(15-17-3-4-17)22(28)11-18-5-6-21(36)25(40-27)24(18)29/h5-6,17,19-20,22,27,36H,3-4,7-15H2,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t19-,20+,22-,27-,28-,29+,30-/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide?
(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide has a molecular weight of 552.67 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide is sourced from PubChem (CID 86303614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).