2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C112H190N32O42 — CID 138478514

About 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138478514) has the molecular formula C112H190N32O42 and a molecular weight of 2656.93 g/mol. Its IUPAC name is 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 138478514
• Molecular Formula: C112H190N32O42
• Molecular Weight: 2656.93 g/mol
• Exact Mass: 2655.37
• IUPAC Name: 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C(=O)NCC(=O)N(CCNC(=O)C1CN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1)CCNC1(C=O)CN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CO)CC2)C1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C112H190N32O42/c1-80(136-42-32-127(68-98(165)166)22-13-122(63-93(155)156)14-23-128(33-43-136)69-99(167)168)106(181)114-54-87(148)140(8-6-113-111(186)85-59-141(88(149)55-115-107(182)81(2)137-44-34-129(70-100(169)170)24-15-123(64-94(157)158)16-25-130(35-45-137)71-101(171)172)50-51-142(60-85)89(150)56-116-108(183)82(3)138-46-36-131(72-102(173)174)26-17-124(65-95(159)160)18-27-132(37-47-138)73-103(175)176)9-7-119-112(79-146)77-143(90(151)57-117-109(184)83(4)135-40-30-120(61-86(147)76-145)10-11-121(62-92(153)154)12-21-126(31-41-135)67-97(163)164)52-53-144(78-112)91(152)58-118-110(185)84(5)139-48-38-133(74-104(177)178)28-19-125(66-96(161)162)20-29-134(39-49-139)75-105(179)180/h79-85,119,145H,6-78H2,1-5H3,(H,113,186)(H,114,181)(H,115,182)(H,116,183)(H,117,184)(H,118,185)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)
• InChIKey: IQJMPLLQVUHPGB-UHFFFAOYSA-N
• XLogP: -18.21
• TPSA: 929.55 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 49
• Rotatable Bonds: 60
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2656.93
LogP ≤ 5	-18.21
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138478514) is 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C(=O)NCC(=O)N(CCNC(=O)C1CN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1)CCNC1(C=O)CN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(C(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CO)CC2)C1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IQJMPLLQVUHPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H190N32O42/c1-80(136-42-32-127(68-98(165)166)22-13-122(63-93(155)156)14-23-128(33-43-136)69-99(167)168)106(181)114-54-87(148)140(8-6-113-111(186)85-59-141(88(149)55-115-107(182)81(2)137-44-34-129(70-100(169)170)24-15-123(64-94(157)158)16-25-130(35-45-137)71-101(171)172)50-51-142(60-85)89(150)56-116-108(183)82(3)138-46-36-131(72-102(173)174)26-17-124(65-95(159)160)18-27-132(37-47-138)73-103(175)176)9-7-119-112(79-146)77-143(90(151)57-117-109(184)83(4)135-40-30-120(61-86(147)76-145)10-11-121(62-92(153)154)12-21-126(31-41-135)67-97(163)164)52-53-144(78-112)91(152)58-118-110(185)84(5)139-48-38-133(74-104(177)178)28-19-125(66-96(161)162)20-29-134(39-49-139)75-105(179)180/h79-85,119,145H,6-78H2,1-5H3,(H,113,186)(H,114,181)(H,115,182)(H,116,183)(H,117,184)(H,118,185)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180).

What are the key properties of 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2656.93 g/mol, XLogP of -18.21, 60 rotatable bonds, 22 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[2-[6-[2-[2-[[1,4-bis[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepane-6-carbonyl]amino]ethyl-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-6-formyl-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(3-hydroxy-2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138478514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).