2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium

C104H146Gd2N18O27-2 — CID 162302878

About 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium

2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium (PubChem CID 162302878) has the molecular formula C104H146Gd2N18O27-2 and a molecular weight of 2394.91 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium.

Molecular Properties

• Compound Name: 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium
• PubChem CID: 162302878
• Molecular Formula: C104H146Gd2N18O27-2
• Molecular Weight: 2394.91 g/mol
• Exact Mass: 2394.91
• IUPAC Name: 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium
• SMILES: NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCN(CC(=O)O)CC1.[CH3-].[CH3-].[Gd].[Gd]
• InChI: InChI=1S/C51H69N9O13.C37H50N6O11.C14H21N3O3.2CH3.2Gd/c52-48(68)42(18-8-11-21-54-50(70)72-34-36-12-2-1-3-13-36)55-49(69)43(56-51(71)73-35-41-39-16-6-4-14-37(39)38-15-5-7-17-40(38)41)19-9-10-20-53-44(61)30-57-22-24-58(31-45(62)63)26-28-60(33-47(66)67)29-27-59(25-23-57)32-46(64)65;44-32(21-40-13-15-41(22-33(45)46)17-19-43(24-35(49)50)20-18-42(16-14-40)23-34(47)48)38-12-6-5-11-31(36(51)52)39-37(53)54-25-30-28-9-3-1-7-26(28)27-8-2-4-10-29(27)30;15-12(13(16)18)8-4-5-9-17-14(19)20-10-11-6-2-1-3-7-11;;;;/h1-7,12-17,41-43H,8-11,18-35H2,(H2,52,68)(H,53,61)(H,54,70)(H,55,69)(H,56,71)(H,62,63)(H,64,65)(H,66,67);1-4,7-10,30-31H,5-6,11-25H2,(H,38,44)(H,39,53)(H,45,46)(H,47,48)(H,49,50)(H,51,52);1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19);2*1H3;;/q;;;2*-1;;/t42-,43-;31-;12-;;;;/m000..../s1
• InChIKey: HWYVKHAHVMFQSD-HZAXUNDOSA-N
• XLogP: 4.26
• TPSA: 639.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.91
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium?

The IUPAC name of 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium (CID 162302878) is 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium.

What is the SMILES notation for 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium?

The canonical SMILES for 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium is NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCN(CC(=O)O)CC1.[CH3-].[CH3-].[Gd].[Gd].

What is the InChIKey of 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium?

The InChIKey is HWYVKHAHVMFQSD-HZAXUNDOSA-N. The full InChI is InChI=1S/C51H69N9O13.C37H50N6O11.C14H21N3O3.2CH3.2Gd/c52-48(68)42(18-8-11-21-54-50(70)72-34-36-12-2-1-3-13-36)55-49(69)43(56-51(71)73-35-41-39-16-6-4-14-37(39)38-15-5-7-17-40(38)41)19-9-10-20-53-44(61)30-57-22-24-58(31-45(62)63)26-28-60(33-47(66)67)29-27-59(25-23-57)32-46(64)65;44-32(21-40-13-15-41(22-33(45)46)17-19-43(24-35(49)50)20-18-42(16-14-40)23-34(47)48)38-12-6-5-11-31(36(51)52)39-37(53)54-25-30-28-9-3-1-7-26(28)27-8-2-4-10-29(27)30;15-12(13(16)18)8-4-5-9-17-14(19)20-10-11-6-2-1-3-7-11;;;;/h1-7,12-17,41-43H,8-11,18-35H2,(H2,52,68)(H,53,61)(H,54,70)(H,55,69)(H,56,71)(H,62,63)(H,64,65)(H,66,67);1-4,7-10,30-31H,5-6,11-25H2,(H,38,44)(H,39,53)(H,45,46)(H,47,48)(H,49,50)(H,51,52);1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19);2*1H3;;/q;;;2*-1;;/t42-,43-;31-;12-;;;;/m000..../s1.

What are the key properties of 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium?

2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium has a molecular weight of 2394.91 g/mol, XLogP of 4.26, 51 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(5S)-6-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate;carbanide;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid;gadolinium is sourced from PubChem (CID 162302878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).