(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C30H43N9O4 — CID 155545790

IUPAC(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIInChI=1S/C30H43N9O4/c1-21(2)32-15-25(40)19-42-29-11-7-5-9-27(29)38-17-23(34-36-38)13-31-14-24-18-39(37-35-24)28-10-6-8-12-30(28)43-20-26(41)16-33-22(3)4/h5-12,17-18,21-22,25-26,31-33,40-41H,13-16,19-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyVBSMKEQICRNWJO-UIOOFZCWSA-N
MW593.73 g/mol
LogP1.61
Rot. Bonds18

About (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 155545790) has the molecular formula C30H43N9O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID155545790
Molecular FormulaC30H43N9O4
Molecular Weight593.73 g/mol
Exact Mass593.34
IUPAC Name(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIInChI=1S/C30H43N9O4/c1-21(2)32-15-25(40)19-42-29-11-7-5-9-27(29)38-17-23(34-36-38)13-31-14-24-18-39(37-35-24)28-10-6-8-12-30(28)43-20-26(41)16-33-22(3)4/h5-12,17-18,21-22,25-26,31-33,40-41H,13-16,19-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyVBSMKEQICRNWJO-UIOOFZCWSA-N
XLogP1.61
TPSA156.43 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 155545790) is (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1.
What is the InChIKey of (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is VBSMKEQICRNWJO-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H43N9O4/c1-21(2)32-15-25(40)19-42-29-11-7-5-9-27(29)38-17-23(34-36-38)13-31-14-24-18-39(37-35-24)28-10-6-8-12-30(28)43-20-26(41)16-33-22(3)4/h5-12,17-18,21-22,25-26,31-33,40-41H,13-16,19-20H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 593.73 g/mol, XLogP of 1.61, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 155545790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).