(2S)-2-amino-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

C28H38N4O5 — CID 86303764

IUPAC(2S)-2-amino-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](N)CC(N)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H38N4O5/c1-36-28-7-6-26(12-17(28)13-31-24(35)18(29)11-21(30)34)20-10-16-4-5-19(33)23-22(16)27(26,25(28)37-23)8-9-32(20)14-15-2-3-15/h4-5,15,17-18,20,25,33H,2-3,6-14,29H2,1H3,(H2,30,34)(H,31,35)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
InChIKeyKVHKBTACUKBPME-CUOIVDKJSA-N
MW510.64 g/mol
LogP0.94
Rot. Bonds8

About (2S)-2-amino-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-amino-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 86303764) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2S)-2-amino-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-amino-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 CID86303764
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-amino-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](N)CC(N)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H38N4O5/c1-36-28-7-6-26(12-17(28)13-31-24(35)18(29)11-21(30)34)20-10-16-4-5-19(33)23-22(16)27(26,25(28)37-23)8-9-32(20)14-15-2-3-15/h4-5,15,17-18,20,25,33H,2-3,6-14,29H2,1H3,(H2,30,34)(H,31,35)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
InChIKeyKVHKBTACUKBPME-CUOIVDKJSA-N
XLogP0.94
TPSA140.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-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-amino-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-amino-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 86303764) is (2S)-2-amino-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-amino-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-amino-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](N)CC(N)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (2S)-2-amino-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 KVHKBTACUKBPME-CUOIVDKJSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-36-28-7-6-26(12-17(28)13-31-24(35)18(29)11-21(30)34)20-10-16-4-5-19(33)23-22(16)27(26,25(28)37-23)8-9-32(20)14-15-2-3-15/h4-5,15,17-18,20,25,33H,2-3,6-14,29H2,1H3,(H2,30,34)(H,31,35)/t17-,18+,20-,25-,26-,27+,28-/m1/s1.
What are the key properties of (2S)-2-amino-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-amino-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 510.64 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-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 86303764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).