2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid

C55H106N10O13 — CID 100977480

IUPAC2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@@H](C(=O)NCCCN(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)[C@H](C(=O)NCC(=O)O)C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C55H106N10O13/c1-38(2)42(63(33-21-27-58-48(71)75-52(7,8)9)34-22-28-59-49(72)76-53(10,11)12)45(68)56-25-19-31-65(44(40(5)6)47(70)62-37-41(66)67)32-20-26-57-46(69)43(39(3)4)64(35-23-29-60-50(73)77-54(13,14)15)36-24-30-61-51(74)78-55(16,17)18/h38-40,42-44H,19-37H2,1-18H3,(H,56,68)(H,57,69)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,70)(H,66,67)/t42-,43-,44-/m0/s1
InChIKeyMAZXIUBQOSZUTO-KJFLPAQCSA-N
MW1115.51 g/mol
LogP5.84
Rot. Bonds35

About 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 100977480) has the molecular formula C55H106N10O13 and a molecular weight of 1115.51 g/mol. Its IUPAC name is 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID100977480
Molecular FormulaC55H106N10O13
Molecular Weight1115.51 g/mol
Exact Mass1114.79
IUPAC Name2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@@H](C(=O)NCCCN(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)[C@H](C(=O)NCC(=O)O)C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C55H106N10O13/c1-38(2)42(63(33-21-27-58-48(71)75-52(7,8)9)34-22-28-59-49(72)76-53(10,11)12)45(68)56-25-19-31-65(44(40(5)6)47(70)62-37-41(66)67)32-20-26-57-46(69)43(39(3)4)64(35-23-29-60-50(73)77-54(13,14)15)36-24-30-61-51(74)78-55(16,17)18/h38-40,42-44H,19-37H2,1-18H3,(H,56,68)(H,57,69)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,70)(H,66,67)/t42-,43-,44-/m0/s1
InChIKeyMAZXIUBQOSZUTO-KJFLPAQCSA-N
XLogP5.84
TPSA287.64 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.51
LogP ≤ 55.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
CID 123741817
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 100977480) is 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@@H](C(=O)NCCCN(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)[C@H](C(=O)NCC(=O)O)C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is MAZXIUBQOSZUTO-KJFLPAQCSA-N. The full InChI is InChI=1S/C55H106N10O13/c1-38(2)42(63(33-21-27-58-48(71)75-52(7,8)9)34-22-28-59-49(72)76-53(10,11)12)45(68)56-25-19-31-65(44(40(5)6)47(70)62-37-41(66)67)32-20-26-57-46(69)43(39(3)4)64(35-23-29-60-50(73)77-54(13,14)15)36-24-30-61-51(74)78-55(16,17)18/h38-40,42-44H,19-37H2,1-18H3,(H,56,68)(H,57,69)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,70)(H,66,67)/t42-,43-,44-/m0/s1.
What are the key properties of 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 1115.51 g/mol, XLogP of 5.84, 35 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[bis[3-[[(2S)-2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-methylbutanoyl]amino]propyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 100977480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).