tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate

C141H168N18O30 — CID 122605629

IUPACtert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C141H168N18O30/c1-139(2,3)187-133(178)112(64-67-115(160)145-109(61-31-34-70-142-136(181)184-91-94-43-13-10-14-44-94)130(175)151(73-37-79-154-118(163)97-49-19-20-50-98(97)119(154)164)74-38-80-155-120(165)99-51-21-22-52-100(99)121(155)166)148-85-87-149(113(134(179)188-140(4,5)6)65-68-116(161)146-110(62-32-35-71-143-137(182)185-92-95-45-15-11-16-46-95)131(176)152(75-39-81-156-122(167)101-53-23-24-54-102(101)123(156)168)76-40-82-157-124(169)103-55-25-26-56-104(103)125(157)170)89-90-150(88-86-148)114(135(180)189-141(7,8)9)66-69-117(162)147-111(63-33-36-72-144-138(183)186-93-96-47-17-12-18-48-96)132(177)153(77-41-83-158-126(171)105-57-27-28-58-106(105)127(158)172)78-42-84-159-128(173)107-59-29-30-60-108(107)129(159)174/h10-30,43-60,109-114H,31-42,61-93H2,1-9H3,(H,142,181)(H,143,182)(H,144,183)(H,145,160)(H,146,161)(H,147,162)/t109-,110-,111-,112?,113?,114?/m0/s1
InChIKeyGSNLVAXJNIAPRA-BJLQTOCBSA-N
MW2594.99 g/mol
LogP13.73
Rot. Bonds66

About tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate

tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate (PubChem CID 122605629) has the molecular formula C141H168N18O30 and a molecular weight of 2594.99 g/mol. Its IUPAC name is tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate
PubChem CID122605629
Molecular FormulaC141H168N18O30
Molecular Weight2594.99 g/mol
Exact Mass2593.22
IUPAC Nametert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C141H168N18O30/c1-139(2,3)187-133(178)112(64-67-115(160)145-109(61-31-34-70-142-136(181)184-91-94-43-13-10-14-44-94)130(175)151(73-37-79-154-118(163)97-49-19-20-50-98(97)119(154)164)74-38-80-155-120(165)99-51-21-22-52-100(99)121(155)166)148-85-87-149(113(134(179)188-140(4,5)6)65-68-116(161)146-110(62-32-35-71-143-137(182)185-92-95-45-15-11-16-46-95)131(176)152(75-39-81-156-122(167)101-53-23-24-54-102(101)123(156)168)76-40-82-157-124(169)103-55-25-26-56-104(103)125(157)170)89-90-150(88-86-148)114(135(180)189-141(7,8)9)66-69-117(162)147-111(63-33-36-72-144-138(183)186-93-96-47-17-12-18-48-96)132(177)153(77-41-83-158-126(171)105-57-27-28-58-106(105)127(158)172)78-42-84-159-128(173)107-59-29-30-60-108(107)129(159)174/h10-30,43-60,109-114H,31-42,61-93H2,1-9H3,(H,142,181)(H,143,182)(H,144,183)(H,145,160)(H,146,161)(H,147,162)/t109-,110-,111-,112?,113?,114?/m0/s1
InChIKeyGSNLVAXJNIAPRA-BJLQTOCBSA-N
XLogP13.73
TPSA576.12 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds66
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002594.99
LogP ≤ 513.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate (CID 122605629) is tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)C(CCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate?
The InChIKey is GSNLVAXJNIAPRA-BJLQTOCBSA-N. The full InChI is InChI=1S/C141H168N18O30/c1-139(2,3)187-133(178)112(64-67-115(160)145-109(61-31-34-70-142-136(181)184-91-94-43-13-10-14-44-94)130(175)151(73-37-79-154-118(163)97-49-19-20-50-98(97)119(154)164)74-38-80-155-120(165)99-51-21-22-52-100(99)121(155)166)148-85-87-149(113(134(179)188-140(4,5)6)65-68-116(161)146-110(62-32-35-71-143-137(182)185-92-95-45-15-11-16-46-95)131(176)152(75-39-81-156-122(167)101-53-23-24-54-102(101)123(156)168)76-40-82-157-124(169)103-55-25-26-56-104(103)125(157)170)89-90-150(88-86-148)114(135(180)189-141(7,8)9)66-69-117(162)147-111(63-33-36-72-144-138(183)186-93-96-47-17-12-18-48-96)132(177)153(77-41-83-158-126(171)105-57-27-28-58-106(105)127(158)172)78-42-84-159-128(173)107-59-29-30-60-108(107)129(159)174/h10-30,43-60,109-114H,31-42,61-93H2,1-9H3,(H,142,181)(H,143,182)(H,144,183)(H,145,160)(H,146,161)(H,147,162)/t109-,110-,111-,112?,113?,114?/m0/s1.
What are the key properties of tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate?
tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate has a molecular weight of 2594.99 g/mol, XLogP of 13.73, 66 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,7-bis[5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1,4,7-triazonan-1-yl]-5-[[(2S)-1-[bis[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 122605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).