(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid

C27H35N5O6 — CID 44544725

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)N[C@@H]2Cc3ccc(cc3)OCCCCOC[C@H](C3CC3)NC2=O)C(=O)O)cn1
InChIInChI=1S/C27H35N5O6/c28-24-10-5-18(15-29-24)14-22(26(34)35)32-27(36)31-21-13-17-3-8-20(9-4-17)38-12-2-1-11-37-16-23(19-6-7-19)30-25(21)33/h3-5,8-10,15,19,21-23H,1-2,6-7,11-14,16H2,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1
InChIKeyPZGKNOUEAVBGDC-XPWALMASSA-N
MW525.61 g/mol
LogP1.65
Rot. Bonds6

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid (PubChem CID 44544725) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
PubChem CID44544725
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)N[C@@H]2Cc3ccc(cc3)OCCCCOC[C@H](C3CC3)NC2=O)C(=O)O)cn1
InChIInChI=1S/C27H35N5O6/c28-24-10-5-18(15-29-24)14-22(26(34)35)32-27(36)31-21-13-17-3-8-20(9-4-17)38-12-2-1-11-37-16-23(19-6-7-19)30-25(21)33/h3-5,8-10,15,19,21-23H,1-2,6-7,11-14,16H2,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1
InChIKeyPZGKNOUEAVBGDC-XPWALMASSA-N
XLogP1.65
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid (CID 44544725) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid is Nc1ccc(C[C@H](NC(=O)N[C@@H]2Cc3ccc(cc3)OCCCCOC[C@H](C3CC3)NC2=O)C(=O)O)cn1.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid?
The InChIKey is PZGKNOUEAVBGDC-XPWALMASSA-N. The full InChI is InChI=1S/C27H35N5O6/c28-24-10-5-18(15-29-24)14-22(26(34)35)32-27(36)31-21-13-17-3-8-20(9-4-17)38-12-2-1-11-37-16-23(19-6-7-19)30-25(21)33/h3-5,8-10,15,19,21-23H,1-2,6-7,11-14,16H2,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22+,23-/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid has a molecular weight of 525.61 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-9-cyclopropyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 44544725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).