(2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid

C50H74N10O15 — CID 168928245

About (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid

(2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 168928245) has the molecular formula C50H74N10O15 and a molecular weight of 1055.20 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid
• PubChem CID: 168928245
• Molecular Formula: C50H74N10O15
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.53
• IUPAC Name: (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCNC(=O)CC[C@H](NC(=O)CN1CCC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)O[C@H]1OC)C3
• InChI: InChI=1S/C50H74N10O15/c1-4-30(2)44(47(70)53-34-9-8-32-6-5-7-33-24-37(60(45(32)33)48(34)71)46(69)54-36-25-43(68)75-50(36)74-3)55-39(62)12-15-51-38(61)11-10-35(49(72)73)52-40(63)27-56-16-13-31(14-17-56)26-57-18-20-58(28-41(64)65)22-23-59(21-19-57)29-42(66)67/h5-7,30-31,34-37,44,50H,4,8-29H2,1-3H3,(H,51,61)(H,52,63)(H,53,70)(H,54,69)(H,55,62)(H,64,65)(H,66,67)(H,72,73)/t30-,34-,35-,36-,37-,44-,50+/m0/s1
• InChIKey: SSEZPBIHDIZSSC-VHQLGDHOSA-N
• XLogP: -2.03
• TPSA: 326.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.20
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid (CID 168928245) is (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CCNC(=O)CC[C@H](NC(=O)CN1CCC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)O[C@H]1OC)C3.

What is the InChIKey of (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The InChIKey is SSEZPBIHDIZSSC-VHQLGDHOSA-N. The full InChI is InChI=1S/C50H74N10O15/c1-4-30(2)44(47(70)53-34-9-8-32-6-5-7-33-24-37(60(45(32)33)48(34)71)46(69)54-36-25-43(68)75-50(36)74-3)55-39(62)12-15-51-38(61)11-10-35(49(72)73)52-40(63)27-56-16-13-31(14-17-56)26-57-18-20-58(28-41(64)65)22-23-59(21-19-57)29-42(66)67/h5-7,30-31,34-37,44,50H,4,8-29H2,1-3H3,(H,51,61)(H,52,63)(H,53,70)(H,54,69)(H,55,62)(H,64,65)(H,66,67)(H,72,73)/t30-,34-,35-,36-,37-,44-,50+/m0/s1.

What are the key properties of (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid?

(2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 1055.20 g/mol, XLogP of -2.03, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168928245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).