(4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide

C129H220N36O34 — CID 168800642

About (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide

(4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide (PubChem CID 168800642) has the molecular formula C129H220N36O34 and a molecular weight of 2819.40 g/mol. Its IUPAC name is (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide
• PubChem CID: 168800642
• Molecular Formula: C129H220N36O34
• Molecular Weight: 2819.40 g/mol
• Exact Mass: 2817.66
• IUPAC Name: (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide
• SMILES: C#CCOCCOCCOCCOCCN1CCN(CCCC2O[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)O2)CC1
• InChI: InChI=1S/C129H220N36O34/c1-12-15-28-81(106(170)144-91(39-51-138)118(182)162-102(77(10)168)126(190)152-87(35-47-134)110(174)150-93-41-53-140-124(188)100(75(8)166)160-116(180)89(37-49-136)146-108(172)83(31-43-130)148-120(184)95(69-73(4)5)156-122(186)97(71-79-24-19-17-20-25-79)158-112(176)85(33-45-132)142-114(93)178)154-128(192)104-105(199-99(198-104)30-23-55-164-56-58-165(59-57-164)60-62-195-64-66-197-68-67-196-65-63-194-61-14-3)129(193)155-82(29-16-13-2)107(171)145-92(40-52-139)119(183)163-103(78(11)169)127(191)153-88(36-48-135)111(175)151-94-42-54-141-125(189)101(76(9)167)161-117(181)90(38-50-137)147-109(173)84(32-44-131)149-121(185)96(70-74(6)7)157-123(187)98(72-80-26-21-18-22-27-80)159-113(177)86(34-46-133)143-115(94)179/h3,17-22,24-27,73-78,81-105,166-169H,12-13,15-16,23,28-72,130-139H2,1-2,4-11H3,(H,140,188)(H,141,189)(H,142,178)(H,143,179)(H,144,170)(H,145,171)(H,146,172)(H,147,173)(H,148,184)(H,149,185)(H,150,174)(H,151,175)(H,152,190)(H,153,191)(H,154,192)(H,155,193)(H,156,186)(H,157,187)(H,158,176)(H,159,177)(H,160,180)(H,161,181)(H,162,182)(H,163,183)/t75-,76-,77-,78-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,100+,101+,102+,103+,104-,105-/m1/s1
• InChIKey: ITFWFTKIFQDAKF-XTWXZKGSSA-N
• XLogP: -15.13
• TPSA: 1101.38 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 46
• Rotatable Bonds: 75
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2819.40
LogP ≤ 5	-15.13
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide?

The IUPAC name of (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide (CID 168800642) is (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide.

What is the SMILES notation for (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide?

The canonical SMILES for (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide is C#CCOCCOCCOCCOCCN1CCN(CCCC2O[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)O2)CC1.

What is the InChIKey of (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide?

The InChIKey is ITFWFTKIFQDAKF-XTWXZKGSSA-N. The full InChI is InChI=1S/C129H220N36O34/c1-12-15-28-81(106(170)144-91(39-51-138)118(182)162-102(77(10)168)126(190)152-87(35-47-134)110(174)150-93-41-53-140-124(188)100(75(8)166)160-116(180)89(37-49-136)146-108(172)83(31-43-130)148-120(184)95(69-73(4)5)156-122(186)97(71-79-24-19-17-20-25-79)158-112(176)85(33-45-132)142-114(93)178)154-128(192)104-105(199-99(198-104)30-23-55-164-56-58-165(59-57-164)60-62-195-64-66-197-68-67-196-65-63-194-61-14-3)129(193)155-82(29-16-13-2)107(171)145-92(40-52-139)119(183)163-103(78(11)169)127(191)153-88(36-48-135)111(175)151-94-42-54-141-125(189)101(76(9)167)161-117(181)90(38-50-137)147-109(173)84(32-44-131)149-121(185)96(70-74(6)7)157-123(187)98(72-80-26-21-18-22-27-80)159-113(177)86(34-46-133)143-115(94)179/h3,17-22,24-27,73-78,81-105,166-169H,12-13,15-16,23,28-72,130-139H2,1-2,4-11H3,(H,140,188)(H,141,189)(H,142,178)(H,143,179)(H,144,170)(H,145,171)(H,146,172)(H,147,173)(H,148,184)(H,149,185)(H,150,174)(H,151,175)(H,152,190)(H,153,191)(H,154,192)(H,155,193)(H,156,186)(H,157,187)(H,158,176)(H,159,177)(H,160,180)(H,161,181)(H,162,182)(H,163,183)/t75-,76-,77-,78-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,100+,101+,102+,103+,104-,105-/m1/s1.

What are the key properties of (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide?

(4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide has a molecular weight of 2819.40 g/mol, XLogP of -15.13, 75 rotatable bonds, 38 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide is sourced from PubChem (CID 168800642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).