4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid

C28H36N2O6 — CID 90441084

IUPAC4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid
SMILESCOC12CC[C@@]3(CC1CNC(=O)CCC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H36N2O6/c1-35-28-9-8-26(13-18(28)14-29-21(32)6-7-22(33)34)20-12-17-4-5-19(31)24-23(17)27(26,25(28)36-24)10-11-30(20)15-16-2-3-16/h4-5,16,18,20,25,31H,2-3,6-15H2,1H3,(H,29,32)(H,33,34)/t18?,20-,25-,26-,27+,28?/m1/s1
InChIKeyNXYRJDGZZOETNX-VBYAPOKSSA-N
MW496.60 g/mol
LogP2.60
Rot. Bonds8

About 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid

4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid (PubChem CID 90441084) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid
PubChem CID90441084
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid
SMILESCOC12CC[C@@]3(CC1CNC(=O)CCC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H36N2O6/c1-35-28-9-8-26(13-18(28)14-29-21(32)6-7-22(33)34)20-12-17-4-5-19(31)24-23(17)27(26,25(28)36-24)10-11-30(20)15-16-2-3-16/h4-5,16,18,20,25,31H,2-3,6-15H2,1H3,(H,29,32)(H,33,34)/t18?,20-,25-,26-,27+,28?/m1/s1
InChIKeyNXYRJDGZZOETNX-VBYAPOKSSA-N
XLogP2.60
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid (CID 90441084) is 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid is COC12CC[C@@]3(CC1CNC(=O)CCC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid?
The InChIKey is NXYRJDGZZOETNX-VBYAPOKSSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-35-28-9-8-26(13-18(28)14-29-21(32)6-7-22(33)34)20-12-17-4-5-19(31)24-23(17)27(26,25(28)36-24)10-11-30(20)15-16-2-3-16/h4-5,16,18,20,25,31H,2-3,6-15H2,1H3,(H,29,32)(H,33,34)/t18?,20-,25-,26-,27+,28?/m1/s1.
What are the key properties of 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid?
4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid has a molecular weight of 496.60 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,6R,14R,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]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90441084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).