2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid

C50H92N8O13 — CID 175614375

IUPAC2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(O)(CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCC(C)C)C(=O)O
InChIInChI=1S/C50H92N8O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-43(60)54-50(71,49(69)70)25-24-42(59)53-41(48(68)52-27-19-17-21-40(2)3)22-18-20-26-51-44(61)36-55-28-30-56(37-45(62)63)32-34-58(39-47(66)67)35-33-57(31-29-55)38-46(64)65/h40-41,71H,4-39H2,1-3H3,(H,51,61)(H,52,68)(H,53,59)(H,54,60)(H,62,63)(H,64,65)(H,66,67)(H,69,70)/t41-,50?/m0/s1
InChIKeyKFRUMFVNEVNOQZ-IZRKDJMESA-N
MW1013.33 g/mol
LogP3.33
Rot. Bonds39

About 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid

2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175614375) has the molecular formula C50H92N8O13 and a molecular weight of 1013.33 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175614375
Molecular FormulaC50H92N8O13
Molecular Weight1013.33 g/mol
Exact Mass1012.68
IUPAC Name2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(O)(CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCC(C)C)C(=O)O
InChIInChI=1S/C50H92N8O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-43(60)54-50(71,49(69)70)25-24-42(59)53-41(48(68)52-27-19-17-21-40(2)3)22-18-20-26-51-44(61)36-55-28-30-56(37-45(62)63)32-34-58(39-47(66)67)35-33-57(31-29-55)38-46(64)65/h40-41,71H,4-39H2,1-3H3,(H,51,61)(H,52,68)(H,53,59)(H,54,60)(H,62,63)(H,64,65)(H,66,67)(H,69,70)/t41-,50?/m0/s1
InChIKeyKFRUMFVNEVNOQZ-IZRKDJMESA-N
XLogP3.33
TPSA298.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.33
LogP ≤ 53.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625360
2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640133
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 175614156
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639687
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167106826
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid (CID 175614375) is 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(O)(CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KFRUMFVNEVNOQZ-IZRKDJMESA-N. The full InChI is InChI=1S/C50H92N8O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-43(60)54-50(71,49(69)70)25-24-42(59)53-41(48(68)52-27-19-17-21-40(2)3)22-18-20-26-51-44(61)36-55-28-30-56(37-45(62)63)32-34-58(39-47(66)67)35-33-57(31-29-55)38-46(64)65/h40-41,71H,4-39H2,1-3H3,(H,51,61)(H,52,68)(H,53,59)(H,54,60)(H,62,63)(H,64,65)(H,66,67)(H,69,70)/t41-,50?/m0/s1.
What are the key properties of 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?
2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1013.33 g/mol, XLogP of 3.33, 39 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-2-hydroxy-5-[[(2S)-1-(5-methylhexylamino)-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175614375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).