(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione

C39H46N6O5 — CID 154814047

IUPAC(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
SMILESO=C1Cc2ccccc2CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C2CCN(CC2)C(=O)[C@@H]2C[C@H](CN2C(=O)COc2ccccc2)N1
InChIInChI=1S/C39H46N6O5/c46-36-19-28-11-7-8-12-29(28)23-41-38(48)34-20-30(40-22-27-9-3-1-4-10-27)24-44(34)32-15-17-43(18-16-32)39(49)35-21-31(42-36)25-45(35)37(47)26-50-33-13-5-2-6-14-33/h1-14,30-32,34-35,40H,15-26H2,(H,41,48)(H,42,46)/t30-,31+,34-,35-/m0/s1
InChIKeyWNCCVPVCQSFMBK-GXFPKFJOSA-N
MW678.83 g/mol
LogP2.25
Rot. Bonds6

About (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione

(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione (PubChem CID 154814047) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione.

Molecular Properties

Compound Name(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
PubChem CID154814047
Molecular FormulaC39H46N6O5
Molecular Weight678.83 g/mol
Exact Mass678.35
IUPAC Name(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
SMILESO=C1Cc2ccccc2CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C2CCN(CC2)C(=O)[C@@H]2C[C@H](CN2C(=O)COc2ccccc2)N1
InChIInChI=1S/C39H46N6O5/c46-36-19-28-11-7-8-12-29(28)23-41-38(48)34-20-30(40-22-27-9-3-1-4-10-27)24-44(34)32-15-17-43(18-16-32)39(49)35-21-31(42-36)25-45(35)37(47)26-50-33-13-5-2-6-14-33/h1-14,30-32,34-35,40H,15-26H2,(H,41,48)(H,42,46)/t30-,31+,34-,35-/m0/s1
InChIKeyWNCCVPVCQSFMBK-GXFPKFJOSA-N
XLogP2.25
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione with MolForge

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Related Compounds

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CID 163181874
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
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N-[4-[4-(benzylamino)piperidin-1-yl]phenyl]-2-phenoxyacetamide
CID 26339854
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-3-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632816
3-[(4S,7S,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 162799055
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
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(4R,7S,8aS)-7-[(3-chlorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
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(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
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CID 66779045

Frequently Asked Questions

What is the IUPAC name of (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione?
The IUPAC name of (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione (CID 154814047) is (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione.
What is the SMILES notation for (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione?
The canonical SMILES for (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione is O=C1Cc2ccccc2CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C2CCN(CC2)C(=O)[C@@H]2C[C@H](CN2C(=O)COc2ccccc2)N1.
What is the InChIKey of (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione?
The InChIKey is WNCCVPVCQSFMBK-GXFPKFJOSA-N. The full InChI is InChI=1S/C39H46N6O5/c46-36-19-28-11-7-8-12-29(28)23-41-38(48)34-20-30(40-22-27-9-3-1-4-10-27)24-44(34)32-15-17-43(18-16-32)39(49)35-21-31(42-36)25-45(35)37(47)26-50-33-13-5-2-6-14-33/h1-14,30-32,34-35,40H,15-26H2,(H,41,48)(H,42,46)/t30-,31+,34-,35-/m0/s1.
What are the key properties of (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione?
(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione has a molecular weight of 678.83 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione is sourced from PubChem (CID 154814047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).