(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid

C63H101BN12O21 — CID 170747906

About (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid (PubChem CID 170747906) has the molecular formula C63H101BN12O21 and a molecular weight of 1373.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid
• PubChem CID: 170747906
• Molecular Formula: C63H101BN12O21
• Molecular Weight: 1373.38 g/mol
• Exact Mass: 1372.73
• IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid
• SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3B(O)O)ccnc2c1)C(=O)O
• InChI: InChI=1S/C63H101BN12O21/c1-2-3-4-5-6-15-53(77)66-20-10-8-13-50(63(90)91)71-62(89)49(12-7-9-21-67-55(79)41-72-25-27-73(42-58(82)83)29-31-75(44-60(86)87)32-30-74(28-26-72)43-59(84)85)70-54(78)19-33-94-35-37-96-38-36-95-34-23-68-56(80)45-97-46-16-17-47-48(18-22-65-51(47)39-46)61(88)69-40-57(81)76-24-11-14-52(76)64(92)93/h16-18,22,39,49-50,52,92-93H,2-15,19-21,23-38,40-45H2,1H3,(H,66,77)(H,67,79)(H,68,80)(H,69,88)(H,70,78)(H,71,89)(H,82,83)(H,84,85)(H,86,87)(H,90,91)/t49-,50-,52-/m0/s1
• InChIKey: XISMAVZEDSCLGY-IINJCIBDSA-N
• XLogP: -1.63
• TPSA: 447.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.38
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid (CID 170747906) is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid is CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3B(O)O)ccnc2c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid?

The InChIKey is XISMAVZEDSCLGY-IINJCIBDSA-N. The full InChI is InChI=1S/C63H101BN12O21/c1-2-3-4-5-6-15-53(77)66-20-10-8-13-50(63(90)91)71-62(89)49(12-7-9-21-67-55(79)41-72-25-27-73(42-58(82)83)29-31-75(44-60(86)87)32-30-74(28-26-72)43-59(84)85)70-54(78)19-33-94-35-37-96-38-36-95-34-23-68-56(80)45-97-46-16-17-47-48(18-22-65-51(47)39-46)61(88)69-40-57(81)76-24-11-14-52(76)64(92)93/h16-18,22,39,49-50,52,92-93H,2-15,19-21,23-38,40-45H2,1H3,(H,66,77)(H,67,79)(H,68,80)(H,69,88)(H,70,78)(H,71,89)(H,82,83)(H,84,85)(H,86,87)(H,90,91)/t49-,50-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid?

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid has a molecular weight of 1373.38 g/mol, XLogP of -1.63, 47 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid is sourced from PubChem (CID 170747906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).