2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C71H98N14O22 — CID 164817928

About 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 164817928) has the molecular formula C71H98N14O22 and a molecular weight of 1499.64 g/mol. Its IUPAC name is 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 164817928
• Molecular Formula: C71H98N14O22
• Molecular Weight: 1499.64 g/mol
• Exact Mass: 1498.70
• IUPAC Name: 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COC(=O)CN1CCN(CC(=O)OC)CCN(C2[C@@H](OC(C)=O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@H](O)[C@@H](N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H]2C(=O)NCC(N)=O)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C71H98N14O22/c1-46(86)107-55-38-85(71(102)106-45-52-50-16-10-8-14-48(50)49-15-9-11-17-51(49)52)67(65(55)83-32-28-80(43-62(97)104-3)24-22-79(42-61(96)103-2)23-25-81(29-33-83)44-63(98)105-4)69(100)74-36-57(89)75-53(34-47-12-6-5-7-13-47)70(101)84-37-54(87)64(66(84)68(99)73-35-56(72)88)82-30-26-77(40-59(92)93)20-18-76(39-58(90)91)19-21-78(27-31-82)41-60(94)95/h5-17,52-55,64-67,87H,18-45H2,1-4H3,(H2,72,88)(H,73,99)(H,74,100)(H,75,89)(H,90,91)(H,92,93)(H,94,95)/t53-,54-,55-,64+,65?,66-,67-/m0/s1
• InChIKey: NVMLIFVSNRWYOS-FYTVJRKUSA-N
• XLogP: -4.48
• TPSA: 443.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.64
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 164817928) is 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COC(=O)CN1CCN(CC(=O)OC)CCN(C2[C@@H](OC(C)=O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@H](O)[C@@H](N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H]2C(=O)NCC(N)=O)CCN(CC(=O)OC)CC1.

What is the InChIKey of 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NVMLIFVSNRWYOS-FYTVJRKUSA-N. The full InChI is InChI=1S/C71H98N14O22/c1-46(86)107-55-38-85(71(102)106-45-52-50-16-10-8-14-48(50)49-15-9-11-17-51(49)52)67(65(55)83-32-28-80(43-62(97)104-3)24-22-79(42-61(96)103-2)23-25-81(29-33-83)44-63(98)105-4)69(100)74-36-57(89)75-53(34-47-12-6-5-7-13-47)70(101)84-37-54(87)64(66(84)68(99)73-35-56(72)88)82-30-26-77(40-59(92)93)20-18-76(39-58(90)91)19-21-78(27-31-82)41-60(94)95/h5-17,52-55,64-67,87H,18-45H2,1-4H3,(H2,72,88)(H,73,99)(H,74,100)(H,75,89)(H,90,91)(H,92,93)(H,94,95)/t53-,54-,55-,64+,65?,66-,67-/m0/s1.

What are the key properties of 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1499.64 g/mol, XLogP of -4.48, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 164817928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).