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]propanamide

C27H37N3O4 — CID 90407804

IUPAC2-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]propanamide
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(C)N)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C27H37N3O4/c1-15(28)23(32)29-13-18-12-25-7-8-27(18,33-2)24-26(25)9-10-30(14-16-3-4-16)20(25)11-17-5-6-19(31)22(34-24)21(17)26/h5-6,15-16,18,20,24,31H,3-4,7-14,28H2,1-2H3,(H,29,32)/t15?,18-,20-,24-,25-,26+,27-/m1/s1
InChIKeyBXFODYODQXVPDM-RQARMQFESA-N
MW467.61 g/mol
LogP2.08
Rot. Bonds6

About 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]propanamide

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]propanamide (PubChem CID 90407804) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 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]propanamide.

Molecular Properties

Compound Name2-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]propanamide
PubChem CID90407804
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-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]propanamide
SMILESCO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(C)N)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C27H37N3O4/c1-15(28)23(32)29-13-18-12-25-7-8-27(18,33-2)24-26(25)9-10-30(14-16-3-4-16)20(25)11-17-5-6-19(31)22(34-24)21(17)26/h5-6,15-16,18,20,24,31H,3-4,7-14,28H2,1-2H3,(H,29,32)/t15?,18-,20-,24-,25-,26+,27-/m1/s1
InChIKeyBXFODYODQXVPDM-RQARMQFESA-N
XLogP2.08
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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]propanamide with MolForge

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Related Compounds

(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]-3-phenylpropanamide
CID 78425827
N-[[(1S,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]-2-methylhexanamide
CID 135160542
(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]-3-hydroxypropanamide
CID 86303765
(3S)-3-acetamido-4-[[(1S,2S,6R,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 118245735
N'-[[(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]methyl]butanediamide
CID 90441107
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]-3-(1H-imidazol-5-yl)propanamide
CID 90407678
2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide
CID 135160601
N-[[(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]methyl]-3-(2H-tetrazol-5-yl)propanamide
CID 91801275
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-methylbutyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71737865
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287

Frequently Asked Questions

What is the IUPAC name of 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]propanamide?
The IUPAC name of 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]propanamide (CID 90407804) is 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]propanamide.
What is the SMILES notation for 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]propanamide?
The canonical SMILES for 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]propanamide is CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(C)N)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of 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]propanamide?
The InChIKey is BXFODYODQXVPDM-RQARMQFESA-N. The full InChI is InChI=1S/C27H37N3O4/c1-15(28)23(32)29-13-18-12-25-7-8-27(18,33-2)24-26(25)9-10-30(14-16-3-4-16)20(25)11-17-5-6-19(31)22(34-24)21(17)26/h5-6,15-16,18,20,24,31H,3-4,7-14,28H2,1-2H3,(H,29,32)/t15?,18-,20-,24-,25-,26+,27-/m1/s1.
What are the key properties of 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]propanamide?
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]propanamide has a molecular weight of 467.61 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanamide is sourced from PubChem (CID 90407804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).