(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid

C28H37N3O6 — CID 86303154

IUPAC(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
InChIKeyZQDXNUMNMWNIDU-CUOIVDKJSA-N
MW511.62 g/mol
LogP1.53
Rot. Bonds8

About (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid (PubChem CID 86303154) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid
PubChem CID86303154
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
InChIKeyZQDXNUMNMWNIDU-CUOIVDKJSA-N
XLogP1.53
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid (CID 86303154) is (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid is CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid?
The InChIKey is ZQDXNUMNMWNIDU-CUOIVDKJSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid has a molecular weight of 511.62 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(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]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 86303154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).