(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid

C44H64N2O6 — CID 155531335

IUPAC(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C44H64N2O6/c1-28(36(48)49)46-35(47)15-12-26-45-38(51)44-24-22-39(2,3)27-31(44)30-16-17-33-41(6)20-19-34(52-37(50)29-13-10-9-11-14-29)40(4,5)32(41)18-21-43(33,8)42(30,7)23-25-44/h9-11,13-14,16,28,31-34H,12,15,17-27H2,1-8H3,(H,45,51)(H,46,47)(H,48,49)/t28-,31-,32-,33+,34-,41-,42+,43+,44-/m0/s1
InChIKeyBMBLISISVLLUFF-FVVIGIHUSA-N
MW717.00 g/mol
LogP8.50
Rot. Bonds9

About (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid

(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid (PubChem CID 155531335) has the molecular formula C44H64N2O6 and a molecular weight of 717.00 g/mol. Its IUPAC name is (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid
PubChem CID155531335
Molecular FormulaC44H64N2O6
Molecular Weight717.00 g/mol
Exact Mass716.48
IUPAC Name(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C44H64N2O6/c1-28(36(48)49)46-35(47)15-12-26-45-38(51)44-24-22-39(2,3)27-31(44)30-16-17-33-41(6)20-19-34(52-37(50)29-13-10-9-11-14-29)40(4,5)32(41)18-21-43(33,8)42(30,7)23-25-44/h9-11,13-14,16,28,31-34H,12,15,17-27H2,1-8H3,(H,45,51)(H,46,47)(H,48,49)/t28-,31-,32-,33+,34-,41-,42+,43+,44-/m0/s1
InChIKeyBMBLISISVLLUFF-FVVIGIHUSA-N
XLogP8.50
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.00
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid with MolForge

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Related Compounds

2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155511439
(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoylamino]propanoic acid
CID 155924603
5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 155923854
2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoylamino]acetic acid
CID 155925617
(2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid
CID 155924602
(2S)-2-[11-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoylamino]propanoic acid
CID 155564358
5-[[(3S,6aR,6bS,8aS,14bR)-8a-(3-carboxypropylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 155923840
5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 155925745
5-[[(3S,6aR,6bS,8aS,14bR)-8a-(3-carboxypropylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 155925337
[8a-(2-hydroxyethylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 123873936
5-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-(carboxymethylamino)-6-oxohexyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 155540915
6-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
CID 155554895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid (CID 155531335) is (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid is C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid?
The InChIKey is BMBLISISVLLUFF-FVVIGIHUSA-N. The full InChI is InChI=1S/C44H64N2O6/c1-28(36(48)49)46-35(47)15-12-26-45-38(51)44-24-22-39(2,3)27-31(44)30-16-17-33-41(6)20-19-34(52-37(50)29-13-10-9-11-14-29)40(4,5)32(41)18-21-43(33,8)42(30,7)23-25-44/h9-11,13-14,16,28,31-34H,12,15,17-27H2,1-8H3,(H,45,51)(H,46,47)(H,48,49)/t28-,31-,32-,33+,34-,41-,42+,43+,44-/m0/s1.
What are the key properties of (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid?
(2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid has a molecular weight of 717.00 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]butanoylamino]propanoic acid is sourced from PubChem (CID 155531335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).