(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

C30H49N5O6S — CID 636676

IUPAC(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C
InChIInChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/t17-,18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyLOMSNBSLWHBACM-LNJFAXJLSA-N
MW607.82 g/mol
LogP3.45
Rot. Bonds6

About (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (PubChem CID 636676) has the molecular formula C30H49N5O6S and a molecular weight of 607.82 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
PubChem CID636676
Molecular FormulaC30H49N5O6S
Molecular Weight607.82 g/mol
Exact Mass607.34
IUPAC Name(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C
InChIInChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/t17-,18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyLOMSNBSLWHBACM-LNJFAXJLSA-N
XLogP3.45
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.82
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone with MolForge

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Related Compounds

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Balgacyclamide B
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Balgacyclamide A
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Bistratamide F
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methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
CID 122521724
2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 122193412
2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 122193414
N-(2-methoxyethyl)-2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxamide
CID 122193415
2-[(2R,4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 122193418
2-[(2R,4S)-4-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 122193420
2-[(2R,4S)-4-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 122193422
2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 122194536

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The IUPAC name of (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (CID 636676) is (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The canonical SMILES for (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The InChIKey is LOMSNBSLWHBACM-LNJFAXJLSA-N. The full InChI is InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/t17-,18-,19-,20+,22-,23-,24-/m0/s1.
What are the key properties of (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone has a molecular weight of 607.82 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is sourced from PubChem (CID 636676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).