3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid

About 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid

3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 163888863) has the molecular formula C34H47N7O9 and a molecular weight of 697.79 g/mol. Its IUPAC name is 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name	3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
PubChem CID	163888863
Molecular Formula	C34H47N7O9
Molecular Weight	697.79 g/mol
Exact Mass	697.34
IUPAC Name	3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
SMILES	COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCCCC4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(=O)O)=CC[C@@]4(O)[C@@H](C)N(C)C2C[C@]314
InChI	InChI=1S/C34H47N7O9/c1-18-34(47)12-11-24(29-33(34)16-22(40(18)2)20-9-10-23(48-3)28(50-29)27(20)33)49-32(46)41-14-5-4-7-19(41)17-38-30(45)21(8-6-13-37-31(35)36)39-25(42)15-26(43)44/h9-11,18-19,21-22,29,47H,4-8,12-17H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)(H4,35,36,37)/t18-,19?,21+,22?,29+,33+,34-/m1/s1
InChIKey	PZUYVQJPMOINHK-DLUMPADLSA-N
XLogP	0.61
TPSA	231.37 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid (CID 163888863) is 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCCCC4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(=O)O)=CC[C@@]4(O)[C@@H](C)N(C)C2C[C@]314.

What is the InChIKey of 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid?

The InChIKey is PZUYVQJPMOINHK-DLUMPADLSA-N. The full InChI is InChI=1S/C34H47N7O9/c1-18-34(47)12-11-24(29-33(34)16-22(40(18)2)20-9-10-23(48-3)28(50-29)27(20)33)49-32(46)41-14-5-4-7-19(41)17-38-30(45)21(8-6-13-37-31(35)36)39-25(42)15-26(43)44/h9-11,18-19,21-22,29,47H,4-8,12-17H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)(H4,35,36,37)/t18-,19?,21+,22?,29+,33+,34-/m1/s1.

What are the key properties of 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid?

Where does this data come from?

All data for 3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 163888863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).