(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C50H66N4O12 — CID 54771145

IUPAC(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C50H66N4O12/c1-49(2,3)65-47(61)51-29-13-11-21-37(45(57)58)53-41(55)23-15-31-63-39-27-25-33-17-7-9-19-35(33)43(39)44-36-20-10-8-18-34(36)26-28-40(44)64-32-16-24-42(56)54-38(46(59)60)22-12-14-30-52-48(62)66-50(4,5)6/h7-10,17-20,25-28,37-38H,11-16,21-24,29-32H2,1-6H3,(H,51,61)(H,52,62)(H,53,55)(H,54,56)(H,57,58)(H,59,60)/t37-,38-/m1/s1
InChIKeyPIOFNGURVNBPNM-XPSQVAKYSA-N
MW915.09 g/mol
LogP8.51
Rot. Bonds25

About (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 54771145) has the molecular formula C50H66N4O12 and a molecular weight of 915.09 g/mol. Its IUPAC name is (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID54771145
Molecular FormulaC50H66N4O12
Molecular Weight915.09 g/mol
Exact Mass914.47
IUPAC Name(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C50H66N4O12/c1-49(2,3)65-47(61)51-29-13-11-21-37(45(57)58)53-41(55)23-15-31-63-39-27-25-33-17-7-9-19-35(33)43(39)44-36-20-10-8-18-34(36)26-28-40(44)64-32-16-24-42(56)54-38(46(59)60)22-12-14-30-52-48(62)66-50(4,5)6/h7-10,17-20,25-28,37-38H,11-16,21-24,29-32H2,1-6H3,(H,51,61)(H,52,62)(H,53,55)(H,54,56)(H,57,58)(H,59,60)/t37-,38-/m1/s1
InChIKeyPIOFNGURVNBPNM-XPSQVAKYSA-N
XLogP8.51
TPSA227.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.09
LogP ≤ 58.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58560281
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
CID 59860655
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
CID 59860624
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid
CID 68894907
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
CID 157096300

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 54771145) is (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)ccc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is PIOFNGURVNBPNM-XPSQVAKYSA-N. The full InChI is InChI=1S/C50H66N4O12/c1-49(2,3)65-47(61)51-29-13-11-21-37(45(57)58)53-41(55)23-15-31-63-39-27-25-33-17-7-9-19-35(33)43(39)44-36-20-10-8-18-34(36)26-28-40(44)64-32-16-24-42(56)54-38(46(59)60)22-12-14-30-52-48(62)66-50(4,5)6/h7-10,17-20,25-28,37-38H,11-16,21-24,29-32H2,1-6H3,(H,51,61)(H,52,62)(H,53,55)(H,54,56)(H,57,58)(H,59,60)/t37-,38-/m1/s1.
What are the key properties of (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 915.09 g/mol, XLogP of 8.51, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 54771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).