[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid

C50H94N8O23 — CID 89264397

IUPAC[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
SMILESC(CCNC(=O)O)C[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)O)NC(=O)O)NC(=O)O
InChIInChI=1S/C50H94N8O23/c59-43(51-15-5-19-71-25-31-77-33-27-73-21-7-17-53-45(61)41(57-49(67)68)9-1-3-13-55-47(63)64)11-23-75-29-35-79-37-39-81-40-38-80-36-30-76-24-12-44(60)52-16-6-20-72-26-32-78-34-28-74-22-8-18-54-46(62)42(58-50(69)70)10-2-4-14-56-48(65)66/h41-42,55-58H,1-40H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t41-,42-/m0/s1
InChIKeyXTLMXPVCBRHOIK-COCZKOEFSA-N
MW1175.30 g/mol
LogP-3.00
Rot. Bonds60

About [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid

[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid (PubChem CID 89264397) has the molecular formula C50H94N8O23 and a molecular weight of 1175.30 g/mol. Its IUPAC name is [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
PubChem CID89264397
Molecular FormulaC50H94N8O23
Molecular Weight1175.30 g/mol
Exact Mass1174.64
IUPAC Name[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
SMILESC(CCNC(=O)O)C[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)O)NC(=O)O)NC(=O)O
InChIInChI=1S/C50H94N8O23/c59-43(51-15-5-19-71-25-31-77-33-27-73-21-7-17-53-45(61)41(57-49(67)68)9-1-3-13-55-47(63)64)11-23-75-29-35-79-37-39-81-40-38-80-36-30-76-24-12-44(60)52-16-6-20-72-26-32-78-34-28-74-22-8-18-54-46(62)42(58-50(69)70)10-2-4-14-56-48(65)66/h41-42,55-58H,1-40H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t41-,42-/m0/s1
InChIKeyXTLMXPVCBRHOIK-COCZKOEFSA-N
XLogP-3.00
TPSA415.00 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds60
Heavy Atoms81
Complexity1500

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.30
LogP ≤ 5-3.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid (CID 89264397) is [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid is C(CCNC(=O)O)C[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)O)NC(=O)O)NC(=O)O.
What is the InChIKey of [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid?
The InChIKey is XTLMXPVCBRHOIK-COCZKOEFSA-N. The full InChI is InChI=1S/C50H94N8O23/c59-43(51-15-5-19-71-25-31-77-33-27-73-21-7-17-53-45(61)41(57-49(67)68)9-1-3-13-55-47(63)64)11-23-75-29-35-79-37-39-81-40-38-80-36-30-76-24-12-44(60)52-16-6-20-72-26-32-78-34-28-74-22-8-18-54-46(62)42(58-50(69)70)10-2-4-14-56-48(65)66/h41-42,55-58H,1-40H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t41-,42-/m0/s1.
What are the key properties of [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid?
[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid has a molecular weight of 1175.30 g/mol, XLogP of -3.00, 60 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 89264397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).