(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

C33H55N3O4 — CID 42636932

IUPAC(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESCC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2
InChIInChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1
InChIKeyMNENNUUKHSBOKZ-BEOVBFIISA-N
MW557.82 g/mol
LogP5.86
Rot. Bonds5

About (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 42636932) has the molecular formula C33H55N3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
PubChem CID42636932
Molecular FormulaC33H55N3O4
Molecular Weight557.82 g/mol
Exact Mass557.42
IUPAC Name(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESCC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2
InChIInChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1
InChIKeyMNENNUUKHSBOKZ-BEOVBFIISA-N
XLogP5.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (CID 42636932) is (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2.
What is the InChIKey of (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is MNENNUUKHSBOKZ-BEOVBFIISA-N. The full InChI is InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1.
What are the key properties of (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 557.82 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 42636932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).