2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine

C28H31N5O2 — CID 126498198

IUPAC2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
SMILESNC(N)=Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3C5
InChIInChI=1S/C28H31N5O2/c29-26(30)31-16-4-5-21-17(10-16)19-12-28(35)23-9-15-3-6-22(34)18-11-20(25(19)32-21)27(28,24(15)18)7-8-33(23)13-14-1-2-14/h3-6,10,14,20,23,32,34-35H,1-2,7-9,11-13H2,(H4,29,30,31)/t20-,23?,27+,28+/m0/s1
InChIKeyOZNJQPUUUYWWSK-NNUPXMQXSA-N
MW469.59 g/mol
LogP2.68
Rot. Bonds3

About 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine

2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine (PubChem CID 126498198) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
PubChem CID126498198
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
SMILESNC(N)=Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3C5
InChIInChI=1S/C28H31N5O2/c29-26(30)31-16-4-5-21-17(10-16)19-12-28(35)23-9-15-3-6-22(34)18-11-20(25(19)32-21)27(28,24(15)18)7-8-33(23)13-14-1-2-14/h3-6,10,14,20,23,32,34-35H,1-2,7-9,11-13H2,(H4,29,30,31)/t20-,23?,27+,28+/m0/s1
InChIKeyOZNJQPUUUYWWSK-NNUPXMQXSA-N
XLogP2.68
TPSA123.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine with MolForge

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Related Compounds

2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,2S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 126479998
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 23328402
N'-[(1S,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methanimidamide;dihydrochloride
CID 90479777
phenyl N-cyano-N'-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidate
CID 10840858
(1S,2S)-22-(cyclopropylmethyl)-7-ethenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 59925428
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]guanidine
CID 23376552
22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 20687027
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine?
The IUPAC name of 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine (CID 126498198) is 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine.
What is the SMILES notation for 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine?
The canonical SMILES for 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine is NC(N)=Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3C5.
What is the InChIKey of 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine?
The InChIKey is OZNJQPUUUYWWSK-NNUPXMQXSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-26(30)31-16-4-5-21-17(10-16)19-12-28(35)23-9-15-3-6-22(34)18-11-20(25(19)32-21)27(28,24(15)18)7-8-33(23)13-14-1-2-14/h3-6,10,14,20,23,32,34-35H,1-2,7-9,11-13H2,(H4,29,30,31)/t20-,23?,27+,28+/m0/s1.
What are the key properties of 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine?
2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine has a molecular weight of 469.59 g/mol, XLogP of 2.68, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine is sourced from PubChem (CID 126498198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).