benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate

C144H180N24O30 — CID 20663665

IUPACbenzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)N(CC(=O)N1CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CC1)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C144H180N24O30/c1-103(145-133(175)187-91-115-49-25-13-26-50-115)163(104(2)146-134(176)188-92-116-51-27-14-28-52-116)85-127(169)157-73-75-158(128(170)86-164(105(3)147-135(177)189-93-117-53-29-15-30-54-117)106(4)148-136(178)190-94-118-55-31-16-32-56-118)77-79-160(130(172)88-166(109(7)151-139(181)193-97-121-61-37-19-38-62-121)110(8)152-140(182)194-98-122-63-39-20-40-64-122)81-83-162(132(174)90-168(113(11)155-143(185)197-101-125-69-45-23-46-70-125)114(12)156-144(186)198-102-126-71-47-24-48-72-126)84-82-161(131(173)89-167(111(9)153-141(183)195-99-123-65-41-21-42-66-123)112(10)154-142(184)196-100-124-67-43-22-44-68-124)80-78-159(76-74-157)129(171)87-165(107(5)149-137(179)191-95-119-57-33-17-34-58-119)108(6)150-138(180)192-96-120-59-35-18-36-60-120/h13-72,103-114H,73-102H2,1-12H3,(H,145,175)(H,146,176)(H,147,177)(H,148,178)(H,149,179)(H,150,180)(H,151,181)(H,152,182)(H,153,183)(H,154,184)(H,155,185)(H,156,186)
InChIKeyMBLHBMFWTHKHSJ-UHFFFAOYSA-N
MW2727.16 g/mol
LogP16.05
Rot. Bonds60

About benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate

benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate (PubChem CID 20663665) has the molecular formula C144H180N24O30 and a molecular weight of 2727.16 g/mol. Its IUPAC name is benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
PubChem CID20663665
Molecular FormulaC144H180N24O30
Molecular Weight2727.16 g/mol
Exact Mass2725.33
IUPAC Namebenzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)N(CC(=O)N1CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CC1)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C144H180N24O30/c1-103(145-133(175)187-91-115-49-25-13-26-50-115)163(104(2)146-134(176)188-92-116-51-27-14-28-52-116)85-127(169)157-73-75-158(128(170)86-164(105(3)147-135(177)189-93-117-53-29-15-30-54-117)106(4)148-136(178)190-94-118-55-31-16-32-56-118)77-79-160(130(172)88-166(109(7)151-139(181)193-97-121-61-37-19-38-62-121)110(8)152-140(182)194-98-122-63-39-20-40-64-122)81-83-162(132(174)90-168(113(11)155-143(185)197-101-125-69-45-23-46-70-125)114(12)156-144(186)198-102-126-71-47-24-48-72-126)84-82-161(131(173)89-167(111(9)153-141(183)195-99-123-65-41-21-42-66-123)112(10)154-142(184)196-100-124-67-43-22-44-68-124)80-78-159(76-74-157)129(171)87-165(107(5)149-137(179)191-95-119-57-33-17-34-58-119)108(6)150-138(180)192-96-120-59-35-18-36-60-120/h13-72,103-114H,73-102H2,1-12H3,(H,145,175)(H,146,176)(H,147,177)(H,148,178)(H,149,179)(H,150,180)(H,151,181)(H,152,182)(H,153,183)(H,154,184)(H,155,185)(H,156,186)
InChIKeyMBLHBMFWTHKHSJ-UHFFFAOYSA-N
XLogP16.05
TPSA601.26 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002727.16
LogP ≤ 516.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate (CID 20663665) is benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate is CC(NC(=O)OCc1ccccc1)N(CC(=O)N1CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CCN(C(=O)CN(C(C)NC(=O)OCc2ccccc2)C(C)NC(=O)OCc2ccccc2)CC1)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The InChIKey is MBLHBMFWTHKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H180N24O30/c1-103(145-133(175)187-91-115-49-25-13-26-50-115)163(104(2)146-134(176)188-92-116-51-27-14-28-52-116)85-127(169)157-73-75-158(128(170)86-164(105(3)147-135(177)189-93-117-53-29-15-30-54-117)106(4)148-136(178)190-94-118-55-31-16-32-56-118)77-79-160(130(172)88-166(109(7)151-139(181)193-97-121-61-37-19-38-62-121)110(8)152-140(182)194-98-122-63-39-20-40-64-122)81-83-162(132(174)90-168(113(11)155-143(185)197-101-125-69-45-23-46-70-125)114(12)156-144(186)198-102-126-71-47-24-48-72-126)84-82-161(131(173)89-167(111(9)153-141(183)195-99-123-65-41-21-42-66-123)112(10)154-142(184)196-100-124-67-43-22-44-68-124)80-78-159(76-74-157)129(171)87-165(107(5)149-137(179)191-95-119-57-33-17-34-58-119)108(6)150-138(180)192-96-120-59-35-18-36-60-120/h13-72,103-114H,73-102H2,1-12H3,(H,145,175)(H,146,176)(H,147,177)(H,148,178)(H,149,179)(H,150,180)(H,151,181)(H,152,182)(H,153,183)(H,154,184)(H,155,185)(H,156,186).
What are the key properties of benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate has a molecular weight of 2727.16 g/mol, XLogP of 16.05, 60 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 20663665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).