2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine

C29H37N5O3 — CID 170710262

IUPAC2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine
SMILESC[C@@H]1CN(CCCCCN=C(N)N)C2Cc3ccc(O)c(O)c3C13Cc1[nH]c4ccccc4c1CC23O
InChIInChI=1S/C29H37N5O3/c1-17-16-34(12-6-2-5-11-32-27(30)31)24-13-18-9-10-23(35)26(36)25(18)28(17)15-22-20(14-29(24,28)37)19-7-3-4-8-21(19)33-22/h3-4,7-10,17,24,33,35-37H,2,5-6,11-16H2,1H3,(H4,30,31,32)/t17-,24?,28?,29?/m1/s1
InChIKeyFWGPAUAPPUKNQE-QQNUOGENSA-N
MW503.65 g/mol
LogP2.67
Rot. Bonds6

About 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine

2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine (PubChem CID 170710262) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine.

Molecular Properties

Compound Name2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine
PubChem CID170710262
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine
SMILESC[C@@H]1CN(CCCCCN=C(N)N)C2Cc3ccc(O)c(O)c3C13Cc1[nH]c4ccccc4c1CC23O
InChIInChI=1S/C29H37N5O3/c1-17-16-34(12-6-2-5-11-32-27(30)31)24-13-18-9-10-23(35)26(36)25(18)28(17)15-22-20(14-29(24,28)37)19-7-3-4-8-21(19)33-22/h3-4,7-10,17,24,33,35-37H,2,5-6,11-16H2,1H3,(H4,30,31,32)/t17-,24?,28?,29?/m1/s1
InChIKeyFWGPAUAPPUKNQE-QQNUOGENSA-N
XLogP2.67
TPSA144.12 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine with MolForge

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Related Compounds

(1R,13S,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19,20-triol
CID 130292269
(1S,2S,13S,21R)-22-pentyl-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 46878221
(2R)-2-[[(1S,2S,13S,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)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10031724
(1S,2S,13R,21R)-22-(2-phenylethyl)-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 10458677
(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
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-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)-heptaen-2-ol
CID 122633379
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
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
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-(furan-2-yl)-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)-heptaen-2-ol
CID 46877698
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-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 163858489
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine?
The IUPAC name of 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine (CID 170710262) is 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine.
What is the SMILES notation for 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine?
The canonical SMILES for 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine is C[C@@H]1CN(CCCCCN=C(N)N)C2Cc3ccc(O)c(O)c3C13Cc1[nH]c4ccccc4c1CC23O.
What is the InChIKey of 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine?
The InChIKey is FWGPAUAPPUKNQE-QQNUOGENSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-17-16-34(12-6-2-5-11-32-27(30)31)24-13-18-9-10-23(35)26(36)25(18)28(17)15-22-20(14-29(24,28)37)19-7-3-4-8-21(19)33-22/h3-4,7-10,17,24,33,35-37H,2,5-6,11-16H2,1H3,(H4,30,31,32)/t17-,24?,28?,29?/m1/s1.
What are the key properties of 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine?
2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine has a molecular weight of 503.65 g/mol, XLogP of 2.67, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(22S)-13,19,20-trihydroxy-22-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-24-yl]pentyl]guanidine is sourced from PubChem (CID 170710262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).