3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C76H129N15O24 — CID 168852528

About 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 168852528) has the molecular formula C76H129N15O24 and a molecular weight of 1636.95 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 168852528
• Molecular Formula: C76H129N15O24
• Molecular Weight: 1636.95 g/mol
• Exact Mass: 1635.93
• IUPAC Name: 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C76H129N15O24/c1-20-51(63(99)86-55(41-47(6)7)65(101)85-52(25-22-27-79-69(77)105)67(103)91-76(18,19)68(104)88-53(39-45(2)3)62(98)78-28-30-109-32-34-111-36-38-112-37-35-110-33-31-108-29-26-58(93)94)84-60(96)48(8)81-64(100)54(40-46(4)5)87-66(102)56(43-59(95)113-73(9,10)11)83-57(92)44-80-61(97)49-23-21-24-50(42-49)82-70(89-71(106)114-74(12,13)14)90-72(107)115-75(15,16)17/h21,23-24,42,45-48,51-56H,20,22,25-41,43-44H2,1-19H3,(H,78,98)(H,80,97)(H,81,100)(H,83,92)(H,84,96)(H,85,101)(H,86,99)(H,87,102)(H,88,104)(H,91,103)(H,93,94)(H3,77,79,105)(H2,82,89,90,106,107)/t48-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: VRVWAYDXNCFNNB-SISNBBBMSA-N
• XLogP: 2.16
• TPSA: 544.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.95
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 168852528) is 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is VRVWAYDXNCFNNB-SISNBBBMSA-N. The full InChI is InChI=1S/C76H129N15O24/c1-20-51(63(99)86-55(41-47(6)7)65(101)85-52(25-22-27-79-69(77)105)67(103)91-76(18,19)68(104)88-53(39-45(2)3)62(98)78-28-30-109-32-34-111-36-38-112-37-35-110-33-31-108-29-26-58(93)94)84-60(96)48(8)81-64(100)54(40-46(4)5)87-66(102)56(43-59(95)113-73(9,10)11)83-57(92)44-80-61(97)49-23-21-24-50(42-49)82-70(89-71(106)114-74(12,13)14)90-72(107)115-75(15,16)17/h21,23-24,42,45-48,51-56H,20,22,25-41,43-44H2,1-19H3,(H,78,98)(H,80,97)(H,81,100)(H,83,92)(H,84,96)(H,85,101)(H,86,99)(H,87,102)(H,88,104)(H,91,103)(H,93,94)(H3,77,79,105)(H2,82,89,90,106,107)/t48-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1636.95 g/mol, XLogP of 2.16, 51 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 168852528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).