[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C54H76N6O11 — CID 90145097

IUPAC[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C54H76N6O11/c1-34(2)8-6-9-35(3)43-20-21-44-42-19-12-37-30-41(24-26-53(37,4)45(42)25-27-54(43,44)5)69-29-7-28-56-48(62)22-23-49(63)59-46(31-47(55)61)51(65)57-32-50(64)58-38-13-10-36(11-14-38)33-70-52(66)71-40-17-15-39(16-18-40)60(67)68/h10-18,34-35,41-46H,6-9,19-33H2,1-5H3,(H2,55,61)(H,56,62)(H,57,65)(H,58,64)(H,59,63)/t35-,41+,42+,43-,44+,45+,46+,53+,54-/m1/s1
InChIKeyKLLJBIRJNDQHGB-KDQDCZQWSA-N
MW985.23 g/mol
LogP8.44
Rot. Bonds24

About [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 90145097) has the molecular formula C54H76N6O11 and a molecular weight of 985.23 g/mol. Its IUPAC name is [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID90145097
Molecular FormulaC54H76N6O11
Molecular Weight985.23 g/mol
Exact Mass984.56
IUPAC Name[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C54H76N6O11/c1-34(2)8-6-9-35(3)43-20-21-44-42-19-12-37-30-41(24-26-53(37,4)45(42)25-27-54(43,44)5)69-29-7-28-56-48(62)22-23-49(63)59-46(31-47(55)61)51(65)57-32-50(64)58-38-13-10-36(11-14-38)33-70-52(66)71-40-17-15-39(16-18-40)60(67)68/h10-18,34-35,41-46H,6-9,19-33H2,1-5H3,(H2,55,61)(H,56,62)(H,57,65)(H,58,64)(H,59,63)/t35-,41+,42+,43-,44+,45+,46+,53+,54-/m1/s1
InChIKeyKLLJBIRJNDQHGB-KDQDCZQWSA-N
XLogP8.44
TPSA247.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.23
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 90145097) is [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is KLLJBIRJNDQHGB-KDQDCZQWSA-N. The full InChI is InChI=1S/C54H76N6O11/c1-34(2)8-6-9-35(3)43-20-21-44-42-19-12-37-30-41(24-26-53(37,4)45(42)25-27-54(43,44)5)69-29-7-28-56-48(62)22-23-49(63)59-46(31-47(55)61)51(65)57-32-50(64)58-38-13-10-36(11-14-38)33-70-52(66)71-40-17-15-39(16-18-40)60(67)68/h10-18,34-35,41-46H,6-9,19-33H2,1-5H3,(H2,55,61)(H,56,62)(H,57,65)(H,58,64)(H,59,63)/t35-,41+,42+,43-,44+,45+,46+,53+,54-/m1/s1.
What are the key properties of [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 985.23 g/mol, XLogP of 8.44, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-4-amino-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 90145097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).