16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid

C37H55N5O10 — CID 59052677

IUPAC16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CO[C@H]2CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)N21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C37H55N5O10/c38-30(43)23-27(34(47)41-28(37(50)51)22-25-16-12-11-13-17-25)40-35(48)29-24-52-32-21-20-26(36(49)42(29)32)39-31(44)18-14-9-7-5-3-1-2-4-6-8-10-15-19-33(45)46/h11-13,16-17,26-29,32H,1-10,14-15,18-24H2,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)(H,45,46)(H,50,51)/t26-,27-,28-,29-,32-/m0/s1
InChIKeyBIXSMSZVUFJZQN-GSJYHJNZSA-N
MW729.87 g/mol
LogP2.54
Rot. Bonds25

About 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid

16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid (PubChem CID 59052677) has the molecular formula C37H55N5O10 and a molecular weight of 729.87 g/mol. Its IUPAC name is 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid
PubChem CID59052677
Molecular FormulaC37H55N5O10
Molecular Weight729.87 g/mol
Exact Mass729.39
IUPAC Name16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CO[C@H]2CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)N21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C37H55N5O10/c38-30(43)23-27(34(47)41-28(37(50)51)22-25-16-12-11-13-17-25)40-35(48)29-24-52-32-21-20-26(36(49)42(29)32)39-31(44)18-14-9-7-5-3-1-2-4-6-8-10-15-19-33(45)46/h11-13,16-17,26-29,32H,1-10,14-15,18-24H2,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)(H,45,46)(H,50,51)/t26-,27-,28-,29-,32-/m0/s1
InChIKeyBIXSMSZVUFJZQN-GSJYHJNZSA-N
XLogP2.54
TPSA234.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid with MolForge

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Related Compounds

6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
CID 59052524
(2S)-2-[[(2S)-4-amino-2-[[16-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012153
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252351
(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 21158205
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
(3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 160666702
(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 15941810
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883
(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 3012132
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619

Frequently Asked Questions

What is the IUPAC name of 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid (CID 59052677) is 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1CO[C@H]2CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)N21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid?
The InChIKey is BIXSMSZVUFJZQN-GSJYHJNZSA-N. The full InChI is InChI=1S/C37H55N5O10/c38-30(43)23-27(34(47)41-28(37(50)51)22-25-16-12-11-13-17-25)40-35(48)29-24-52-32-21-20-26(36(49)42(29)32)39-31(44)18-14-9-7-5-3-1-2-4-6-8-10-15-19-33(45)46/h11-13,16-17,26-29,32H,1-10,14-15,18-24H2,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)(H,45,46)(H,50,51)/t26-,27-,28-,29-,32-/m0/s1.
What are the key properties of 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid?
16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid has a molecular weight of 729.87 g/mol, XLogP of 2.54, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(3S,6S,8aS)-3-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 59052677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).